Docswiki - User contributions [en]

STARTING INITIAL PATH JOBS WITH PATHSAMPLE

2020-11-17T10:45:09Z

Df398:

This file describes how to perform initial connection jobs with PATHSAMPLE. There are several options depending on the potential that is being used. These instructions assume that you do not already have a path.info file or min.data.info files from OPTIM. If you do have these files, then you can use STARTFROMPATH for a path.info file, or ADDMIN if you have min.data.info.

==== A. Potentials that DO NOT use start files ====
'''Step 1.''' First generate '''min.data.info.1''' for endpoint 1: 

<code> ~/svn/OPTIM/builds/ifort_64_2019_5_281/OPTIM 1 </code>

'''Note:''' the extension '''1''' refers to the file odata.1 that must be present in the directory. 

'''Step 2.''' Then, generate similarly for endpoint 2: 

<code> ~/svn/OPTIM/builds/ifort_64_2019_5_281/OPTIM 2 </code>

'''Note:''' the extension '''2''' refers to the file odata.2 that must be present in the directory.

The '''odata.1''' and '''odata.2''' files must contain OPTIM minimisation commands + DUMPDATA and ENDHESS commands to generate the min.data.info.* files. For example, an odata.1 file (that uses the xtb potential) could be of the form:

'''odata.1:'''

XTB C24xtb '--acc 0.1 --gfn2 -P 8' 
UPDATES 100 100 
BFGSCONV 1.0D-5 
BFGSMIN 1.0D-5 
CONVERGE 1.0D-5 
BFGSSTEPS 60000 
DEBUG 

DUMPDATA 
ENDHESS 

MAXERISE 1.0D-4 1.0D0

DUMPALLPATHS 
STEPS 400 

POINTS 
C -2.04053148527331 1.05306390371634 -0.253877546750764E-11 
C -1.05306390370855 0.172720191240289E-11 -2.04053148528364 
C -0.546121488999475E-12 2.04053148529656 -1.05306390369997 
C -0.146298180312409E-11 2.04053148530069 1.05306390369198 
C -0.914160192067804E-12 -2.04053148529553 -1.05306390370031 
C -0.287393036865366E-11 -2.04053148530158 1.05306390369083 
C -2.04053148527466 -1.05306390371639 -0.367973225662900E-11 
C 2.04053148526781 -1.05306390372175 -0.875778282666703E-12 
C -1.05306390372231 -0.979254867490875E-12 2.04053148526605 
C 2.04053148527107 1.05306390372396 -0.182101538055068E-11 
C 1.05306390370932 -0.340215830916567E-12 2.04053148528387 
C 1.05306390370268 0.258658422685307E-13 -2.04053148528689 
C 0.710799972739704E-12 1.05306390368809 -2.04053148527393 
C 1.05306390371174 -2.04053148526187 0.955967560634191E-12 
C -2.04053148525347 0.881144607755502E-13 1.05306390371966 
C 0.344943596544608E-11 1.05306390367851 2.04053148528088 
C 2.04053148526428 0.762070953548885E-12 1.05306390369870 
C 2.04053148526827 0.865526145990094E-13 -1.05306390369420 
C -2.04053148526448 0.713448152766709E-12 -1.05306390370007 
C -1.05306390370763 2.04053148526678 0.446469677757191E-11 
C 1.05306390371344 2.04053148526008 0.938221027950337E-13 
C 0.419813438210074E-11 -1.05306390367943 2.04053148528005 
C -1.05306390370769 -2.04053148526729 0.524101153866833E-11 
C 0.938323209745303E-12 -1.05306390368924 -2.04053148527485 

'''Step 3.''' Once the two '''min.data.info.1''' and '''min.data.info.2''' files are generated, they are copied to the pathsample directory where they are then combined into one file 

<code>cat min.data.info.1 min.data.info.2 > min.data.info</code> 

'''Step 4.''' The combined file is read with the READMIN command in pathdata and then PATHSAMPLE generates the database files '''min.data''' and '''points.min''' from which a DIJINITSTART/CONNECTREGION/DIJINITCONT job can be launched. For the above purpose, a pathdata file (that uses the xtb potential) could be of the form:

'''pathdata:'''

GCORES '-c8' 
SYSTEM X 
EXEC ~/svn/OPTIM/builds/ifort_64_2019_5_281/OPTIM 
NATOMS 24 
SEED 1 
DIRECTION AB 
CONNECTIONS 1 
TEMPERATURE 0.592 
PLANCK 9.536D-14 

READMIN min.data.info 

'''Note:''' Before the next step, we should manually create '''min.A''' and '''min.B''' files to designate the indices of the endpoints.

'''Step 5.''' Finally, to launch the initial connection attempt with PATHSAMPLE the following '''pathdata''' and '''odata.connect''' files can be used (xtb potential): 

'''pathdata:'''

GCORES '-c8' 
SYSTEM X 
EXEC ~/svn/OPTIM/builds/ifort_64_2019_5_281/OPTIM 
NATOMS 24 
SEED 1 
DIRECTION AB 
CONNECTIONS 1 
TEMPERATURE 0.592 
PLANCK 9.536D-14 

! PERMDIST 

EDIFFTOL 1.0D-4 
GEOMDIFFTOL 0.3D0 

SLURM 
! CPUS 10 

! READMIN min.data.info 

PAIRLIST 1 
DIJINITCONT exp 
INITIALDISTANCE -1.0 
CYCLES 10 

! CONNECTREGION 13 11 5.0D0 
! CYCLES 10 

COPYFILES mass 
COPYOPTIM 

'''odata.connect:'''

XTB C24xtb '--acc 0.1 --gfn2 -P 8' 
! DEBUG 
NEWCONNECT 1 1 2.0 25.0 10 1.0 0.001 
NEWNEB 30 500 0.0001 
NEBK 100.0 

DIJKSTRA EXP 
! PERMDIST 

EDIFFTOL 1.0D-4 
GEOMDIFFTOL 0.3D0 

BFGSMIN 1.0D-6 
UPDATES 100 100 50 4 
PUSHOPT 0.1 0.001 100 
REOPTIMISEENDPOINTS 
BFGSSTEPS 2000 
MAXBFGS 0.3 0.3 
STEPS 1000 
RADIUS 999999.9 

! comment Perform a hybrid EF/LBFGS transition state search 
BFGSTS 2000 20 100 0.0001 
! CHECKNEGATIVE 
! ENDHESS 
NOHESS 
MAXTSENERGY 10.0D0 
MAXSTEP 0.1 
MAXMAX 0.3 
TRAD 0.2 
USEDIAG 2 
PATH 100 0.0001 

MAXERISE 1.0D-3 2.0D0 
DUMPALLPATHS 
DUMPSTRUCTURES 
POINTS 

====B. Potentials that use start files ====

'''Step 1.''' A file called '''start.1''' should contain the xyz coordinates of min1. Another file '''start.1.1''' should be a copy of start.1 

'''Step 2.''' A file called '''start.2''' should contain the xyz coordinates of min2. Another file '''start.2.2''' should be a copy of start.2 

'''Note:''' the atomic symbols/masses should also be passed to PATHSAMPLE/OPTIM and this is done differently for each potential. Refer to potential-specific documentation.

<nowiki>For example:</nowiki>

In ''Tapered ReaxFF'', the elements are passed from '''fort.3''' file that must be present. The masses are encoded internaly per-element in the code, so no need to pass them.

In ''DFTBP'', the elements are passed from the '''dftb_in.hsd''' file that must be present. The masses are encoded internaly per-element in the code, so no need to pass them.

In ''xtb'', the elements and masses are passed from '''mass''' file that must be present. 

'''Step 3.''' odata.start and odata.finish should contain OPTIM minimisation commands for min1 and min2, respectively. For example, an odata.start file (that uses the DFTBP potential) could be of the form:

'''odata.start:'''

UPDATES 100 100 
BFGSCONV 1.0D-6 
BFGSMIN 1.0D-6 
CONVERGE 1.0D-6 
BFGSSTEPS 60000 
DEBUG 
DUMPDATA 
ENDHESS 
MAXERISE 1.0D-4 1.0D0 
DUMPALLPATHS 
STEPS 400 
DFTBP start 

'''Step 4.''' odata.connect should contain the OPTIM connection commands. For example, an odata.connect file (that uses the DFTBP potential) could be of the form:

'''odata.connect'''

! DEBUG 
NEWCONNECT 1 1 2.0 25.0 10 1.0 0.001 
NEWNEB 30 500 0.0001 
NEBK 100.0 

DIJKSTRA EXP 
! PERMDIST 

EDIFFTOL 1.0D-4 
GEOMDIFFTOL 0.3D0 

BFGSMIN 1.0D-6 
UPDATES 100 100 50 4 
PUSHOPT 0.1 0.001 100 
REOPTIMISEENDPOINTS 
BFGSSTEPS 2000 
MAXBFGS 0.3 0.3 
STEPS 1000 
RADIUS 999999.9 

! comment Perform a hybrid EF/LBFGS transition state search 
BFGSTS 2000 20 100 0.0001 
! CHECKNEGATIVE 
! ENDHESS 
NOHESS 
MAXTSENERGY 10.0D0 
MAXSTEP 0.1 
MAXMAX 0.3 
TRAD 0.2 
USEDIAG 2 
PATH 100 0.0001 

MAXERISE 1.0D-3 2.0D0 
DUMPALLPATHS 
DUMPSTRUCTURES 
DFTBP start 

'''Step 5.''' pathdata file should contain the DIJINITSTART keyword to start an initial connection job and produce the database files (min.data, ts.data, points.min and points.ts). 

For example, a pathdata file (that uses the DFTBP potential) could be of the form:

'''pathdata:'''

EXEC ~/svn/OPTIM/builds/ifort_64_2019_5_281/DFTBPOPTIM 
NATOMS 32 
SEED 1 
DIRECTION AB 
CONNECTIONS 1 
TEMPERATURE 0.592 
PLANCK 9.536D-14 

! PERMDIST 
! LPERMDIST 3 0.2 6.0 0.001 
! RANROT 1600 

EDIFFTOL 1.0D-4 
GEOMDIFFTOL 0.3D0 

SLURM 
! CPUS 10 

DIJINITSTART exp 
INITIALDISTANCE -1.0 
CYCLES 1 

! PAIRLIST 1 
! DIJINITCONT exp 
! INITIALDISTANCE -1.0 
! CYCLES 1 

! ADDMIN min.data.info 

! CONNECTREGION 13 11 5.0D0 
! CYCLES 10 

DFTBP 
COPYFILES *.skf dftb_in.hsd 
COPYOPTIM 

'''Note:''' after a few connections have been made already (and with the databse present), it is possible to stop the job, and replace DIJINISTART with DIJINITCONT, which will continue the connection attempts and add new stationary points to the database.

Comprehensive Contents Page

2020-07-10T23:45:13Z

Df398: /* PATHSAMPLE */

This page is designed to organise all of the pages on this wiki, as well as provide other useful links. Note that some pages may appear under more than one heading.

== Getting Started ==
[[Wales Group]] provides good step-by-step instructions. Relevant pages are:

=== Acquiring and compiling the group software ===
* [[SVN setup]]
* [[Wales Group Version control]] - to keep the code standardised.
* Theory Sector [http://wwmm.ch.cam.ac.uk/wikis/cuc3/index.php/SVN_Page SVN Page] - some useful general information on SVN commands.
* [[Compiling Wales Group codes using cmake]] - CMake (Cross-platform Make) allows us to compile and test the group codebase regardless of platform. This page provides crucial information how to compile using cmake.
* [[ElaborateDiff]]

=== Maintaining code health ===
* [[Jenkins CI]] - explains Jenkins, which we use to download our code and compile each of our targets with each of the compilers every night.
* https://wales-jenkins.ch.cam.ac.uk/ - log for our Jenkins tests.
* [[Branching and Merging]]
* [[Cmake interface building]]
* [[Installing python modules]]
* [[Revamping the modules system]]

=== Collaborators without access to the SVN repository ===
For licensing reasons, some code cannot be included in the Wales Group public tarball.
* http://www-wales.ch.cam.ac.uk/svn.tar.bz2 - Wales group public tarball. Includes [[GMIN]], [[OPTIM]] and [[PATHSAMPLE]].
If a collaborator has a [[CHARMM]] or [[AMBER]] licence, we do maintain separate tarballs which include the [[CHARMM]], [[AMBER]] and [[CHARMM]]+[[AMBER]] source and interfaces. These are not linked anywhere on the website and require a username ('''wales''') and password ('''group''') to download:

* [http://www-wales.ch.cam.ac.uk/CHARMM/svn.CHARMM.tar.bz2 CHARMM]
* [http://www-wales.ch.cam.ac.uk/AMBER/svn.AMBER.tar.bz2 AMBER]
* [http://www-wales.ch.cam.ac.uk/both/svn.both.tar.bz2 AMBER+CHARMM]

=== Running on Windows ===
Not particularly recommended.
* [[Running Wales Group software on Windows 7]]

== Wales Group Programs ==

=== Programs ===
* [[GMIN]]: A program for finding global minima and calculating thermodynamic properties from basin-sampling.
* [[OPTIM]]: A program for optimizing geometries and calculating reaction pathways.
* [[PATHSAMPLE]]: A driver for OPTIM to create stationary point databases using discrete path sampling and perform kinetic analysis.
* [[Pele]]: Python energy landscape explorer. A pythonic rewrite of some core functionality of GMIN, OPTIM, and PATHSAMPLE. Can be very useful for visualizing your system and for rapidly implementing and testing new ideas.

=== Curated Examples ===
* https://github.com/wales-group/examples - set of tutorials detailing how to use GMIN, OPTIM and PATHSAMPLE. Essential for beginners.
* http://www-wales.ch.cam.ac.uk/VM/Wales_Group_VM.ova - Pre-prepared teaching virtual machine. This contains the code and examples.
* https://www.virtualbox.org/wiki/Downloads - This is required if using the VM above.
* https://github.com/wales-group/examples.git - Alternatively, you can run the examples on your own machine. To get hold of the relevant files:
<pre>
git clone https://github.com/wales-group/examples.git
</pre>

== Useful Notes on Wales Group Programs and Subroutines ==
=== [[GMIN]] ===
* [[Adding a model to GMIN]] - rough outline of the subroutines that need to be changed to add a new model to GMIN
* [[Compiling Wales Group codes using cmake | Compiling GMIN using cmake ]]
* [[Selecting search parameters for GMIN]]
* [[Global optimization of biomolecules using CHARMM]]
* [[Global optimization of biomolecules using AMBER9]]
* [[Global optimization of biomolecules using AMBER9 with Structural Restraints]]
* [[Calculating binding free energy using the FSA method]]
* [[Restarting a GMIN run from a dump file]]
* [[Using the implicit membrane model IMM1]]
* [[Running a Go model with the AMHGMIN]]
* [[Running a G\=o model with the AMHGMIN]]
* [[Ligand binding-mode searches with HBONDMATRIX]]
* [[Compiling and using GMIN with QUIP]]
* [[Using GMIN and OPTIM with GPUs]]
* [[Using GMIN to generate endpoints]]
* [[Using GMIN to generate endpoints (CHARMM)]]
* [[Generating a GMIN Eclipse project]]
* [[Mutational BH steps]]
* [[Biomolecules in the energy landscape framework]]
* [[DMAGMIN setup]]
* [[Keywords]]
* [[PYGMIN & DMACRYS]]
* [[Rotamer moves in AMBER]]
* [[Python interface for GMIN/OPTIM]]

==== Scripts ====
* [[makerestart]]: A bash script to automatically set up a GMIN restart run
* [[progress]] A bash script to tell you the % completion of a GMIN job and give an estimated time remaining

==== Useful info for coding GMIN ====
* [[Program flow]] - contains information about what the various files in GMIN do and what order they're called.
* [[amberinterface]]

==== Projects ====
* [[GMIN MOVES module]]
* [[GMIN SANITY module]]
* [[GMIN TESTS module]]
* [[CAMSHIFT]]

=== [[OPTIM]] ===
* [[Adding a model to OPTIM]] - rough outline of the subrounties that need to be changed to add a new model to OPTIM
* [[Adding partially finished OPTIM stationary points to a PATHSAMPLE database]]
* [[perm-pdb.py]]: A python program that creates a ''perm.allow'' file for use with [[OPTIM]] and [[PATHSAMPLE]].
* [[visualising normal modes using VMD and OPTIM]]
* [[Compiling Wales Group codes using cmake | Compiling OPTIM using cmake ]]
* [[OPTIM/Q-Chem Tutorial]]
* [[OPTIM and PY ellipsoids tutorial]]
* [[OPTIM output files]]
* [[Minimizing a structure using OPTIM and AMBER9]]
* [[Minimizing a structure using OPTIM and CHARMM]]
* [[Creating movies (.mpg) of paths using OPTIM]]
* [[Performing a normal mode analysis of a biomolecule using OPTIM (AMBER and CHARMM)]]
* [[Debugging odd transition states in OPTIM]]
* [[Connecting two minima with a pathway]] - step by step
* [[Compiling and using OPTIM with QUIP]]
* [[Running an Gaussian03 interfaced OPTIM job]]
* [[The effect of calculating less than the maximum number of eigenvalues using ENDHESS n]]
* [[Biomolecules in the energy landscape framework]]
* [[BLJ60 example setup]]
* [[Finding an initial path with OPTIM and starting up PATHSAMPLE]]
* [[Finding an initial path with OPTIM and starting up PATHSAMPLE (CHARMM)]]
* [[Python interface for GMIN/OPTIM]]
* [[Thomson problem in OPTIM]]
* [[Instanton tunneling and classical rate calculations with OPTIM]]
* [[Loading OPTIM's min.data.info files into PATHSAMPLE]]
* [[common setup problem : No Frequency Warning]]

=== [[PATHSAMPLE]] ===
* [[Adding a model to PATHSAMPLE]] - rough outline of the subrounties that need to be changed to add a new model to PATHSAMPLE
* [[Alternatively, making the initial path with PATHSAMPLE itself]]
* [[Alternatively, making the initial path with PATHSAMPLE itself (CHARMM)]]
* [[perm-pdb.py]]: A python program that creates a ''perm.allow'' file for use with [[OPTIM]] and [[PATHSAMPLE]].
* [[dijkstra_test.py]]: A python script to test whether the information in pairlist and ts.data connects the A and B set. (If not, PATHSAMPLE will not work without actually exiting.)
* [[Compiling Wales Group codes using cmake | Compiling PATHSAMPLE using cmake ]]
* [[IMPORTANT: Using PATHSAMPLE safely on sinister]]
* [[Adding a model for PATHSAMPLE]]
* [[List of output files for PATHSAMPLE]]
* [[Using BHINTERP to find minima between two end points]]
* [[Finding an initial path between two end points (minima)]]
* [[Adding partially finished OPTIM stationary points to a PATHSAMPLE database]]
* [[Optimising a path]]
* [[Fine tuning UNTRAP]] - ensuring that it picks sensible minima
* [[Calculating rate constants (GT and fastest path)]]
* [[Calculating rate constants (SGT, DGT, and SDGT)]]
* [[Identifying the k fastest paths between endpoints using KSHORTESTPATHS]]
* [[Removing minima and transition states from the database]]
* [[Relaxing existing minima with new potential and creating new database]]
* [[Relaxing existing transition states with new potential and creating new database]]
* [[If things go wrong...]]
* [[If you lost file min.data, but still you have points.min]]
* [[path.info file is not read, causes PATHSAMPLE to die]]
* [[BLJ60 example setup]]
* [[When PATHSAMPLE finds a connected path, but using DIJKSTRA 0 fails to find the connected path]]
* [[Biomolecules in PATHSAMPLE]]
* [[Biomolecules in the energy landscape framework]]
* [[Expanding the kinetic transition network with PATHSAMPLE]]
* [[Expanding the kinetic transition network with PATHSAMPLE (CHARMM)]]
* [[Finding an initial path with OPTIM and starting up PATHSAMPLE]]
* [[Finding an initial path with OPTIM and starting up PATHSAMPLE (CHARMM)]]
* [[Pathsampling short paths]]
* [[Pathsampling short paths (CHARMM)]]
* [[Loading OPTIM's min.data.info files into PATHSAMPLE]]
* [[Connecting Sub-databases]]
* [[CHECKSPMUTATE]]: An extension of CHECKSPODATA which allows for a protein to be mutated or transformed into a homologue.
* [[Pathway Gap Filling Post-CHECKSPMUTATE]]: Post-processing following CHECKSPMUTATE
* [[STARTING INITIAL PATH JOBS WITH PATHSAMPLE]]: How to start initial path jobs with PATHSAMPLE if no min.data or path.info files are present.

=== [[Notes on MINPERMDIST | MINPERMDIST]] ===

=== [[Quasi-continuous interpolation for biomolecules | QCI]] ===

== Non-Group Software ==

=== [[AMBER]] ===
Molecular dynamics simulation program and associated force fields.
* [http://ambermd.org/ AMBER]
* [http://ambermd.org/tutorials/ AMBER tutorials] - recommended reading for '''ANYONE''' using AMBER!
* [[Notes on AMBER 12 interface]]
* [[Using AMBER 14 on the GPU and compute clusters]]
* [[Generating parameters using AMBER's built in General Forcefield (gaff)]]
* [[Generating parameters using RESP charges from GAMESS-US]]
* [[Simple scripts for LEaP to create topology and coordinate files]]
* [[Preparing an AMBER topology file for a protein system]] - step by step guide
* [[Setting up]] - step by step guide to prepare and then symmetrise a simple (protein-only) system
* [[Using Molfacture to edit molecules and add hydrogens]]
* [[Preparing an AMBER topology file for a protein plus ligand system]] - step by step guide
* [[Symmetrising AMBER topology files]] - step by step guide for symmetrising a complex protein+ligand system
* [[Producing a PDB from a coordinates and topology file]] - using ''amdpdb''
* [[Running GMIN with MD move steps AMBER]]
* [[Performing a normal mode analysis of a biomolecule using OPTIM (AMBER and CHARMM)]]
* [[Evaluating different components of AMBER energy function with SANDER]]
* [[Mutational BH steps]]
* [[CHECKSPMUTATE]]: An extension of CHECKSPODATA which allows for a protein to be mutated or transformed into a homologue.
* [[Pathway Gap Filling Post-CHECKSPMUTATE]]: Post-processing following CHECKSPMUTATE
* [[REMD with AMBER]]
* [[Performing a hydrogen-bond analysis]]
* [[Alternatively, making the initial path with PATHSAMPLE itself]]
* [[Biomolecules in the energy landscape framework]]
* [[perm-prmtop.py]] - A python program that converts an AMBER9 topology file into one with a symmetrised potential with respect to exchange (updated for AMBER12 and ff14SB).
* [[Rotamer moves in AMBER]]
* [[Creating mismatched DNA duplex using NAB]]

=== [[aux2bib]] ===
To generate a bib file containing only the entries cited in a given .tex file from a larger bib or multiple bib files.
* [https://ctan.org/pkg/bibtools Get script here]

=== [[CamCasp]] ===
Cambridge package for Calculation of Anisotropic Site Properties
From Anthony Stone's website: 'CamCASP is a collection of scripts and programs written by Dr Alston Misquitta and myself for the calculation ab initio of distributed multipoles, polarizabilities, dispersion coefficients and repulsion parameters for individual molecules, and interaction energies between pairs of molecules using SAPT(DFT).'
* [http://www-stone.ch.cam.ac.uk/programs.html CamCASP home]
* [[CamCASP/Programming]]
* [[CamCASP/Programming/5/example1]]
* [[CamCASP/Notes]]
* [[CamCASP/Bugs]]
* [[CamCASP/ToDo/diskIO]]
* [[CamCASP/ToDo/Memory]]
* [[CamCASP/CodeExamples/DirectAccess]]

=== [[CPMD]] ===
Implementation of DFT for ''ab-initio'' molecular dynamics.
* [http://www.cpmd.org/ Home Page]
* [[CPMDInput]]

=== [[CHARMM]] ===
Molecular dynamics simulation program and associated force fields.
* [https://www.charmm.org/charmm/?CFID=65f7b3aa-8037-452a-bcd1-7583dd83a087&CFTOKEN=0 CHARMM]
* [[Generating pdb, crd and psf for a peptide sequence]]
* [[Converting between '.crd' and '.pdb']]
* [[Calculating energy of a conformation]]
* [[Calculating molecular properties]]
* [[Calculating order parameters]]
* [[CAMSHIFT]]
* [[Setting up (CHARMM)]] - step by step guide to prepare and then symmetrise a simple (protein-only) system
* [[If you need to change the number of atoms (e.g. making a united-atom charmm19 .crd file, or if atoms are missing)]]
* [[Performing a normal mode analysis of a biomolecule using OPTIM (AMBER and CHARMM)]]
* [[Minimizing a structure using OPTIM and CHARMM]]
* [[Alternatively, making the initial path with PATHSAMPLE itself (CHARMM)]]
* [[Expanding the kinetic transition network with PATHSAMPLE (CHARMM)]]
* [[Finding an initial path with OPTIM and starting up PATHSAMPLE (CHARMM)]]
* [[Pathsampling short paths (CHARMM)]]

=== [[disconnectionDPS]] ===
Produces disconnectivity graphs from min.data and ts.data files. This is included in the Wales group public tarball.
* [[Constructing Free Energy Disconnectivity Graphs]]

=== [[DMACRYS]] ===
Package which models crystals of rigid molecules.
* [http://www.chem.ucl.ac.uk/cposs/dmacrys/index.html Home Page]
* [[DMACRYS interface]]
* [[DMAGMIN setup]]
* [[PYGMIN & DMACRYS]]

=== [[GAMESS]] ===
General ''ab initio'' quantum chemistry package.
* [https://www.msg.chem.iastate.edu/gamess/ GAMESS]

=== [[Gaussian]] ===
General purpose package for computational chemistry calculations.
* [[Running an Gaussian03 interfaced OPTIM job]]

=== [[gnuplot]] ===
Open source graphing program.
* [http://www.gnuplot.info/ gnuplot]
* [[Plotting a quick histogram in gnuplot using the raw data]]
* [[Plotting data in real time]]
* [[Linear and non-linear regression in gnuplot]]

=== [[GROMACS]] ===
Molecular dynamics package.
* [[Installing GROMACS on Clust]]
* [http://www.mdtutorials.com/gmx/ External tutorials]
* [http://www.gromacs.org/Documentation/Tutorials More external tutorials]

=== [[HiRE-RNA]] ===
High-res course-grained energy model for RNA.
* [https://pubs.acs.org/doi/10.1021/jp102497y Explanatory Paper]

=== [[latex2html]] ===
Script which converts latex documents into HTML pages.
* [https://www.latex2html.org/ Get script here]

=== [[MMTSB-toolset]] ===
Group of perl scripts which can be used to setup and run energy minimization, structural analysis and MD with CHARMM or AMBER.
* [http://feig.bch.msu.edu/mmtsb/Main_Page Documentation]
* [http://www.mmtsb.org/workshops/mmtsb-ctbp_2006/Tutorials/WorkshopTutorials_2006.html External tutorials]
* [[Installing and setting up the MMTSB toolset]]
* [[REX (Replica EXchange MD) with the MMTSB-toolset]]

=== [[Simulations using OPEP | OPEP]] ===
OPEP is a coarse-grained force field providing a potential for proteins and RNA.
* [http://opep.galaxy.ibpc.fr/ OPEP file generator here]
* [[Biomolecules in the energy landscape framework]]

=== [[pgprof]] ===
Profiler for portland-compiled codes
* [[Portland compiler fails trying to allocate an unexpectedly large amount of memory: issue with large arrays]]

=== [[Pymol]] ===
Molecular visualisation program.
* [https://pymol.org/2/ PyMOL]
* [https://pymolwiki.org/index.php/Main_Page PyMOL Community Wiki]
* [[loading AMBER prmtop and inpcrd files into Pymol]]
* [[producing sexy ray-traced images]]
* [[advanced colouring]]
* [[Installing python modules]]
* [[PYGMIN & DMACRYS]]
* [[path2pdb.py]] - A python program to convert ''path.info'' to ''path_all.pdb'' - you can easy visualize your path in VMD :)
* [[extractedmin2pdb.py]]: A python program to convert ''exctractedmin'' to PDB format
=== [[VASP]] ===
OPTIM has an interface to VASP, which is installed on CSD3. In collaboration with Bora Karasulu the interface has been updated to use VASP format POSCAR input files for both single- and double-ended optimisations and path searches. The OPTIM odata file requires a line like

VASP 'mpirun -ppn 16 -np 16 /home/bk393/APPS/vasp.5.4.4/with-VTST/bin/vasp_std > vasp.out'

POSCAR files can be visualised using ase, the Atomic Simulation Environment, which can be accessed on volkhan via

module load anaconda/python3/5.3.0

pip install ase --user

ase-gui POSCAR1.vasp &

which assumes that ~/.input/bin is in your $PATH environment variable.

=== [[VMD]] ===
Molecular visualisation program.
* [http://www.ks.uiuc.edu/Research/vmd/current/ug/ug.html Documentation]
* [http://www.ks.uiuc.edu/Training/Tutorials/vmd/tutorial-html/index.html External tutorials]
* [[using VMD to display and manipulate '.pdb' files]]
* [[loading coordinate files into VMD with the help of an AMBER topology file]] e.g. to visualise the results of a GMIN run using AMBER9
* [[visualising normal modes using VMD and OPTIM]]
* [[path2pdb.py]]: A python program to convert ''path.info'' to ''path_all.pdb'' - you can easy visualize your path in VMD :)
* [[path2xyz.py]]: A python program to convert ''path.info'' to ''path_all.xyz''
* [[extractedmin2pdb.py]]: A python program to convert ''exctractedmin'' to PDB format
* [[Useful .vmdrc file]]
* [[plotGMINms.tcl]]: a tcl script for plotting ellipsoids in VMD.
* [[VMD script to annotate each frame of a trajectory]]

=== [[xfig]] ===
Open source vector graphics editor
* [https://ctan.org/tex-archive/support/epstopdf/ Convert eps to pdf]

=== [[Xmakemol]] ===
Program for visualising atomic and molecular systems.
* [https://www.nongnu.org/xmakemol/ XMakemol]

=== [[xmgrace]] ===
2D plotting tool.
* [http://exciting-code.org/xmgrace-quickstart Xmgrace]

== Theoretical/Mathematical Notes ==

* [[Density of states and thermodynamics from energy distributions at different temperatures]]
* [[Ellipsoid.model]]
* [[Ellipsoid.model.xyz]]
* [[Ellipsoid.xyz]]
* [[Gencoords]]
* [[GenCoords]]
* [[GenCoords Models]]
* [[Rotamer moves in AMBER]]
* [[Thomson problem in OPTIM]]

=== Angle-axis notes ===

* [[Angle-axis framework]]
* [[Computing normal modes in angle-axis]]

=== Rigid Bodies ===

* [[Automatic Rigid Body Grouping]]
* [[Rigid body input files for proteins using genrigid-input.py]]
* [[Local Rigid Body Framework]]
* [[Local rigid body in OPTIM]]

== Useful Scripts ==
* [[perm-prmtop.py]]: A python program that converts an AMBER9 topology file into one with a symmetrised potential with respect to exchange (updated for AMBER12 and ff14SB).
* [[perm-pdb.py]]: A python program that creates a ''perm.allow'' file for use with [[OPTIM]] and [[PATHSAMPLE]].
* [[path2pdb.py]]: A python program to convert ''path.info'' to ''path_all.pdb'' - you can easy visualize your path in VMD :)
* [[path2xyz.py]]: A python program to convert ''path.info'' to ''path_all.xyz''
* [[dijkstra_test.py]]: A python script to test whether the information in pairlist and ts.data connects the A and B set. (If not, PATHSAMPLE will not work without actually exiting.)
* [[extractedmin2pdb.py]]: A python program to convert ''exctractedmin'' to PDB format
* [[colourdiscon.py]]: A python program for sorting input for disconnectivity graphs
* [[pdb_to_movie.py]]: A python program to create an AMH movieseg file from a PDB file
* [[makerestart]]: A bash script to automatically set up a GMIN restart run
* [[progress]] A bash script to tell you the % completion of a GMIN job and give an estimated time remaining
* [[recommended bash aliases]]
* [[David's .inputrc file]]
* [[Useful .vmdrc file]]
* [[Density of states and thermodynamics from energy distributions at different temperatures]]
* [[GenCoords]]: A fortran program to generate coarse grain building blocks and initial coords using a set of geometric models.
* [[plotGMINms.tcl]]: a tcl script for plotting ellipsoids in VMD.
See also the SCRIPTS/ directory in the SVN repository!
* [[Computing CHARMM FF energy using GMIN, MMTSB and CHARMM]] - Computes the Charmm FF energy of the same structure. Useful for cross-validating force field settings in GMIN data file, CHARMM input file and MMTSB options.
* [[Automatic Rigid Body Grouping]]
* [[ElaborateDiff]]
* [[Parameter-scanning script]]
* [[Pdb to movie.py]]
* [[VMD script to annotate each frame of a trajectory]]

== Useful links ==
* [http://www.ch.cam.ac.uk/computing/theory-compute-clusters The Theory Compute Clusters support page]. Contains useful cluster specific information, including example job submission scripts.

* A useful website which contains AMBER (GAFF) and OPLS parameters for small molecules. http://virtualchemistry.org/gmld.php . This could save us lot of time while trying to derive parameters on our own. If you are lucky, the molecule of your interest may already be there in the existing database. The topology files are in GROMACS format but possibly can be converted into AMBER parameter files. (script anyone ?)

* The moving-domain QM/MM method developed by Victor Batista's group http://gascon.chem.uconn.edu/software. This approach can be used in the derivation of charges for large proteins and nucleic acids, where a full-fledged ONIOM based calculation is comptutationally prohibitive. It has been applied to systems like the Gramicidin ion channel and Photosystem II.

== Miscellaneous ==
* [[Animated GIF on the group website]]
* [[Backup strategy]]
* [[Chain crossing]]
* [[Computer Office services]]
* [[Computing values only once]]
* [[Decoding heat capacity curves]]
* [[Differences from Clust]]
* [[Fixing thunderbird links]]
* [[If you need to change the number of atoms (e.g. making a united-atom charmm19 .crd file, or if atoms are missing)]]
* [[Intel Trace Analyzer and Collector]]
* [[LDAP plans]]
* [[Lapack compilation]]
* [[Mek-quake Queueing system]]
* [[Mek-quake initial setup notes]]
* [[New mek-quake]]
* [[Maui compilation]]
* [[Torque and Maui]]
* [[Mercurial]]
* [[Migrating to the new SVN server]]
* [[NECI Parallelization]]
* [[Optimization tricks]]
* [[Other IT stuff]]
* [[Porfuncs Documentation]]
* [[Progress]]
* [[Proposed changes to backup and archiving]]
* [[Rama upgrade]]
* [[Remastering Knoppix]]
* [[See unpacked nodes]]
* [[Tardis scheduling policy]]
* [[Zippo Sicortex machine]]
* [[Beginner's guide to working in Wales group]]

== Useful linux stuff ==

===Basics===
* [[basic linux commands everyone should know!]]
* [[piping and redirecting output from one command or file to another]] - how to save yourself hours!
* [[bash loop tricks]]
* [[bash history searching]]

===Remote access===
* [[setting up aliases to quickly log you in to a different machine]]
* [[transfering files to and from your workstation]] -using ''scp'' or ''rsync''
* [[using 'ssh-keygen' to automatically log you into clusters from your workstation]] (no more typing in your password!)
* [[mounting sharedscratch locally]]

===Find and replace===
* [[short 'sed' examples]]
* [[quick guide to awk]]
* [[short 'awk' examples]]

===File manipulation===
* [[sorting a file by multiple columns]]
* [[using tar and gzip to compress/uncompress files | using tar and bzip2 to compress/uncompress files]]
* [[conversion between different data file formats]] -'almost one-line' scripts
* [[conversion between different image file formats]] - the ''convert'' command
* [[removing an excessive number of files from a directory - when 'rm' just isn't enough]]

===Cluster queues===
* [[submitting jobs, interactively or to a cluster queue system]]
* [[identifying job on a node]] - if you need to kill only one of few running jobs
* [[getting started with SLURM]]
* [[a guide to using SLURM to run PATHSAMPLE]]
* [[a guide to using SLURM to run GPU jobs on pat]]
* [[managing interactive jobs on cluster]]

===Miscellaneous/uncategorised===
* [[installing packages on your managed CUC3 workstation]]
* [[running programs in the background]] - so you can use your shell for other things at the same time
* [[finding bugs in latex documents that will not compile]]
* [[printing files from the command line using 'lpr']]
* [[uploading non image files to the wiki]]

== Compiler Flags ==

* [[Compiler Flags]]
* [[Blacklisting Compilers]]
* [[Lapack compilation]]
* [[Pdb to movie.py]]
* [[Portland compiler fails trying to allocate an unexpectedly large amount of memory: issue with large arrays]]

== SuSE ==

* [[Upgrading destiny]]
* [[Upgrading sword]]
* [[SuSE 10.1 workstation image]]
* [[SuSE 10.2 workstation image]]
* [[SuSE 10.3 workstation image]]
* [[SuSE 11.1]]

--[[User:adk44|adk44]] 17.00, 9 May 2019 (BST)

STARTING INITIAL PATH JOBS WITH PATHSAMPLE

2020-07-10T23:43:23Z

Df398: This page describes how to perform initial connection jobs with PATHSAMPLE (assuming no path.info or min.data.info files are present)

This file describes how to perform initial connection jobs with PATHSAMPLE. There are several options depending on the potential that is being used. These instructions assume that you do not already have a path.info file or min.data.info files from OPTIM. If you do have these files, then you can use STARTFROMPATH for a path.info file, or ADDMIN if you have min.data.info.

==== A. Potentials that DO NOT use start files ====
'''Step 1.''' First generate '''min.data.info.1''' for endpoint 1: 

<code> ~/svn/OPTIM/builds/ifort_64_2019_5_281/OPTIM 1 </code>

'''Note:''' the extension '''1''' refers to the file odata.1 that must be present in the directory. 

'''Step 2.''' Then, generate similarly for endpoint 2: 

<code> ~/svn/OPTIM/builds/ifort_64_2019_5_281/OPTIM 2 </code>

'''Note:''' the extension '''2''' refers to the file odata.2 that must be present in the directory.

The '''odata.1''' and '''odata.2''' files must contain OPTIM minimisation commands + DUMPDATA and ENDHESS commands to generate the min.data.info.* files. For example, an odata.1 file (that uses the xtb potential) could be of the form:

'''odata.1:'''

XTB C24xtb '--acc 0.1 --gfn2 -P 8' 
UPDATES 100 100 
BFGSCONV 1.0D-5 
BFGSMIN 1.0D-5 
CONVERGE 1.0D-5 
BFGSSTEPS 60000 
DEBUG 

DUMPDATA 
ENDHESS 

MAXERISE 1.0D-4 1.0D0

DUMPALLPATHS 
STEPS 400 

POINTS 
C -2.04053148527331 1.05306390371634 -0.253877546750764E-11 
C -1.05306390370855 0.172720191240289E-11 -2.04053148528364 
C -0.546121488999475E-12 2.04053148529656 -1.05306390369997 
C -0.146298180312409E-11 2.04053148530069 1.05306390369198 
C -0.914160192067804E-12 -2.04053148529553 -1.05306390370031 
C -0.287393036865366E-11 -2.04053148530158 1.05306390369083 
C -2.04053148527466 -1.05306390371639 -0.367973225662900E-11 
C 2.04053148526781 -1.05306390372175 -0.875778282666703E-12 
C -1.05306390372231 -0.979254867490875E-12 2.04053148526605 
C 2.04053148527107 1.05306390372396 -0.182101538055068E-11 
C 1.05306390370932 -0.340215830916567E-12 2.04053148528387 
C 1.05306390370268 0.258658422685307E-13 -2.04053148528689 
C 0.710799972739704E-12 1.05306390368809 -2.04053148527393 
C 1.05306390371174 -2.04053148526187 0.955967560634191E-12 
C -2.04053148525347 0.881144607755502E-13 1.05306390371966 
C 0.344943596544608E-11 1.05306390367851 2.04053148528088 
C 2.04053148526428 0.762070953548885E-12 1.05306390369870 
C 2.04053148526827 0.865526145990094E-13 -1.05306390369420 
C -2.04053148526448 0.713448152766709E-12 -1.05306390370007 
C -1.05306390370763 2.04053148526678 0.446469677757191E-11 
C 1.05306390371344 2.04053148526008 0.938221027950337E-13 
C 0.419813438210074E-11 -1.05306390367943 2.04053148528005 
C -1.05306390370769 -2.04053148526729 0.524101153866833E-11 
C 0.938323209745303E-12 -1.05306390368924 -2.04053148527485 

'''Step 3.''' Once the two '''min.data.info.1''' and '''min.data.info.2''' files are generated, they are copied to the pathsample directory where they are then combined into one file 

<code>cat min.data.info.1 min.data.info.2 > min.data.info</code> 

'''Step 4.''' The combined file is read with the READMIN command in pathdata and then PATHSAMPLE generates the database files '''min.data''' and '''points.min''' from which a DIJINITSTART/CONNECTREGION/DIJINITCONT job can be launched. For the above purpose, a pathdata file (that uses the xtb potential) could be of the form:

'''pathdata:'''

GCORES '-c8' 
SYSTEM X 
EXEC ~/svn/OPTIM/builds/ifort_64_2019_5_281/OPTIM 
NATOMS 24 
SEED 1 
DIRECTION AB 
CONNECTIONS 1 
TEMPERATURE 0.592 
PLANCK 9.536D-14 

READMIN min.data.info 

'''Note:''' Before the next step, we should manually create '''min.A''' and '''min.B''' files to designate the indices of the endpoints.

'''Step 5.''' Finally, to launch the initial connection attempt with PATHSAMPLE the following '''pathdata''' and '''odata.connect''' files can be used (xtb potential): 

'''pathdata:'''

GCORES '-c8' 
SYSTEM X 
EXEC ~/svn/OPTIM/builds/ifort_64_2019_5_281/OPTIM 
NATOMS 24 
SEED 1 
DIRECTION AB 
CONNECTIONS 1 
TEMPERATURE 0.592 
PLANCK 9.536D-14 

! PERMDIST 

EDIFFTOL 1.0D-4 
GEOMDIFFTOL 0.3D0 

SLURM 
! CPUS 10 

! READMIN min.data.info 

PAIRLIST 1 
DIJINITCONT exp 
INITIALDISTANCE -1.0 
CYCLES 10 

! CONNECTREGION 13 11 5.0D0 
! CYCLES 10 

COPYFILES mass 
COPYOPTIM 

'''odata.connect:'''

XTB C24xtb '--acc 0.1 --gfn2 -P 8' 
! DEBUG 
NEWCONNECT 1 1 2.0 25.0 10 1.0 0.001 
NEWNEB 30 500 0.0001 
NEBK 100.0 

DIJKSTRA EXP 
! PERMDIST 

EDIFFTOL 1.0D-4 
GEOMDIFFTOL 0.3D0 

BFGSMIN 1.0D-6 
UPDATES 100 100 50 4 
PUSHOPT 0.1 0.001 100 
REOPTIMISEENDPOINTS 
BFGSSTEPS 2000 
MAXBFGS 0.3 0.3 
STEPS 1000 
RADIUS 999999.9 

! comment Perform a hybrid EF/LBFGS transition state search 
BFGSTS 2000 20 100 0.0001 
! CHECKNEGATIVE 
! ENDHESS 
NOHESS 
MAXTSENERGY 10.0D0 
MAXSTEP 0.1 
MAXMAX 0.3 
TRAD 0.2 
USEDIAG 2 
PATH 100 0.0001 

MAXERISE 1.0D-3 2.0D0 
DUMPALLPATHS 
DUMPSTRUCTURES 
POINTS 

====B. Potentials that use start files ====

'''Step 1.''' A file called '''start.1''' should contain the xyz coordinates of min1. Another file '''start.1.1''' should be a copy of start.1 

'''Step 2.''' A file called '''start.2''' should contain the xyz coordinates of min2. Another file '''start.2.2''' should be a copy of start.2 

'''Note:''' the atomic symbols/masses should also be passed to PATHSAMPLE/OPTIM and this is done differently for each potential. Refer to potential-specific documentation.

<nowiki>For example:</nowiki>

In ''Tapered ReaxFF'', the elements are passed from '''fort.3''' file that must be present. The masses are encoded internaly per-element in the code, so no need to pass them.

In ''DFTBP'', the elements are passed from the '''dftb_in.hsd''' file that must be present. The masses are encoded internaly per-element in the code, so no need to pass them.

In ''xtb'', the elements and masses are passed from '''mass''' file that must be present. 

'''Step 3.''' odata.start and odata.finish should contain OPTIM minimisation commands for min1 and min2, respectively. For example, an odata.start file (that uses the DFTBP potential) could be of the form:

'''odata.start:'''

UPDATES 100 100 
BFGSCONV 1.0D-6 
BFGSMIN 1.0D-6 
CONVERGE 1.0D-6 
BFGSSTEPS 60000 
DEBUG 
DUMPDATA 
ENDHESS 
MAXERISE 1.0D-4 1.0D0 
DUMPALLPATHS 
STEPS 400 
DFTBP start 

'''Step 4.''' odata.connect should contain the OPTIM connection commands. For example, an odata.connect file (that uses the DFTBP potential) could be of the form:

'''odata.connect'''

! DEBUG
NEWCONNECT 1 1 2.0 25.0 10 1.0 0.001 
NEWNEB 30 500 0.0001 
NEBK 100.0 

DIJKSTRA EXP 
! PERMDIST 

EDIFFTOL 1.0D-4 
GEOMDIFFTOL 0.3D0 

BFGSMIN 1.0D-6 
UPDATES 100 100 50 4 
PUSHOPT 0.1 0.001 100 
REOPTIMISEENDPOINTS 
BFGSSTEPS 2000 
MAXBFGS 0.3 0.3 
STEPS 1000 
RADIUS 999999.9 

! comment Perform a hybrid EF/LBFGS transition state search 
BFGSTS 2000 20 100 0.0001 
! CHECKNEGATIVE 
! ENDHESS 
NOHESS 
MAXTSENERGY 10.0D0 
MAXSTEP 0.1 
MAXMAX 0.3 
TRAD 0.2 
USEDIAG 2 
PATH 100 0.0001 

MAXERISE 1.0D-3 2.0D0 
DUMPALLPATHS 
DUMPSTRUCTURES 
DFTBP start 

'''Step 5.''' pathdata file should contain the DIJINITSTART keyword to start an initial connection job and produce the database files (min.data, ts.data, points.min and points.ts). 

For example, an odata.connect file (that uses the DFTBP potential) could be of the form:

'''odata.connect:'''

EXEC ~/svn/OPTIM/builds/ifort_64_2019_5_281/DFTBPOPTIM 
NATOMS 32 
SEED 1 
DIRECTION AB 
CONNECTIONS 1 
TEMPERATURE 0.592 
PLANCK 9.536D-14 

! PERMDIST 
! LPERMDIST 3 0.2 6.0 0.001 
! RANROT 1600 

EDIFFTOL 1.0D-4 
GEOMDIFFTOL 0.3D0 

SLURM 
! CPUS 10 

DIJINITSTART exp 
INITIALDISTANCE -1.0 
CYCLES 1 

! PAIRLIST 1 
! DIJINITCONT exp 
! INITIALDISTANCE -1.0 
! CYCLES 1 

! ADDMIN min.data.info 

! CONNECTREGION 13 11 5.0D0 
! CYCLES 10 

DFTBP 
COPYFILES *.skf dftb_in.hsd 
COPYOPTIM 

'''Note:''' after a few connections have been made already (and with the databse present), it is possible to stop the job, and replace DIJINISTART with DIJINITCONT, which will continue the connection attempts and add new stationary points to the database.