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Showing below up to 250 results in range #1 to #250.
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- The effect of calculating less than the maximum number of eigenvalues using ENDHESS n (15:04, 14 March 2011)
- Performing a normal mode analysis of a biomolecule using OPTIM (AMBER and CHARMM) (15:12, 14 March 2011)
- Debugging odd transition states in OPTIM (15:47, 14 March 2011)
- Expanding the kinetic transition network with PATHSAMPLE (15:51, 14 March 2011)
- Minimizing a structure using OPTIM and AMBER9 (16:07, 14 March 2011)
- List of output files for PATHSAMPLE (17:46, 14 March 2011)
- Calculating rate constants (GT and fastest path) (17:50, 14 March 2011)
- Removing minima and transition states from the database (17:59, 17 March 2011)
- Finding an initial path with OPTIM and starting up PATHSAMPLE (13:50, 6 May 2011)
- Using GMIN to generate endpoints (16:19, 24 May 2011)
- Loading OPTIM's min.data.info files into PATHSAMPLE (15:28, 26 May 2011)
- Setting up (12:25, 29 June 2011)
- Pathsampling short paths (18:34, 9 September 2011)
- Optimising a path (18:38, 9 September 2011)
- Connecting two minima with a pathway (18:52, 7 February 2012)
- Setting up (CHARMM) (15:52, 8 February 2012)
- Using GMIN to generate endpoints (CHARMM) (15:54, 8 February 2012)
- Expanding the kinetic transition network with PATHSAMPLE (CHARMM) (18:11, 4 February 2013)
- Pathsampling short paths (CHARMM) (18:15, 4 February 2013)
- Minimizing a structure using OPTIM and CHARMM (18:38, 4 February 2013)
- OPTIM (12:10, 11 September 2013)
- Instanton tunneling and classical rate calculations with OPTIM (12:19, 11 September 2013)
- GMIN (12:20, 20 September 2013)
- Finding an initial path with OPTIM and starting up PATHSAMPLE (CHARMM) (16:21, 13 November 2013)
- OPTIM output files (13:43, 4 February 2014)
- Adding a model to OPTIM (13:53, 4 February 2014)
- Compiling Wales Group code using CMake (16:02, 3 July 2014)
- DisconnectionDPS (14:36, 27 November 2014)
- Creating movies (.mpg) of paths using OPTIM (14:04, 10 August 2015)
- Finding an initial path between two end points (minima) (18:47, 1 February 2016)
- BLJ60 example input (18:54, 1 February 2016)
- Alternatively, making the initial path with PATHSAMPLE itself (18:56, 1 February 2016)
- Alternatively, making the initial path with PATHSAMPLE itself (CHARMM) (18:59, 1 February 2016)
- ElaborateDiff (17:33, 10 May 2019)
- Jenkins CI (17:55, 10 May 2019)
- Branching and Merging (17:57, 10 May 2019)
- Cmake interface building (17:58, 10 May 2019)
- Installing python modules (17:58, 10 May 2019)
- Revamping the modules system (17:59, 10 May 2019)
- CHARMM (17:59, 10 May 2019)
- Running Wales Group software on Windows 7 (18:04, 10 May 2019)
- Pele (18:05, 10 May 2019)
- Adding a model to GMIN (18:06, 10 May 2019)
- Selecting search parameters for GMIN (18:06, 10 May 2019)
- Global optimization of biomolecules using CHARMM (18:07, 10 May 2019)
- Global optimization of biomolecules using AMBER9 (18:08, 10 May 2019)
- Global optimization of biomolecules using AMBER9 with Structural Restraints (18:08, 10 May 2019)
- Calculating binding free energy using the FSA method (18:09, 10 May 2019)
- Restarting a GMIN run from a dump file (18:09, 10 May 2019)
- Using the implicit membrane model IMM1 (18:09, 10 May 2019)
- Running a Go model with the AMHGMIN (18:10, 10 May 2019)
- Running a G\=o model with the AMHGMIN (18:10, 10 May 2019)
- Ligand binding-mode searches with HBONDMATRIX (18:11, 10 May 2019)
- Compiling and using GMIN with QUIP (18:14, 10 May 2019)
- Using GMIN and OPTIM with GPUs (18:14, 10 May 2019)
- Generating a GMIN Eclipse project (18:15, 10 May 2019)
- Mutational BH steps (18:15, 10 May 2019)
- Biomolecules in the energy landscape framework (18:16, 10 May 2019)
- DMAGMIN setup (18:17, 10 May 2019)
- Keywords (18:17, 10 May 2019)
- PYGMIN & DMACRYS (18:17, 10 May 2019)
- Rotamer moves in AMBER (18:18, 10 May 2019)
- Python interface for GMIN/OPTIM (18:18, 10 May 2019)
- Makerestart (18:19, 10 May 2019)
- Progress (18:19, 10 May 2019)
- Program flow (18:20, 10 May 2019)
- Amberinterface (18:20, 10 May 2019)
- GMIN MOVES module (18:21, 10 May 2019)
- GMIN SANITY module (18:22, 10 May 2019)
- GMIN TESTS module (18:23, 10 May 2019)
- CAMSHIFT (18:23, 10 May 2019)
- Adding partially finished OPTIM stationary points to a PATHSAMPLE database (18:24, 10 May 2019)
- Perm-pdb.py (18:25, 10 May 2019)
- Visualising normal modes using VMD and OPTIM (18:25, 10 May 2019)
- OPTIM/Q-Chem Tutorial (18:26, 10 May 2019)
- OPTIM and PY ellipsoids tutorial (18:26, 10 May 2019)
- Compiling and using OPTIM with QUIP (18:27, 10 May 2019)
- Running an Gaussian03 interfaced OPTIM job (18:27, 10 May 2019)
- BLJ60 example setup (18:27, 10 May 2019)
- Thomson problem in OPTIM (18:28, 10 May 2019)
- Dijkstra test.py (10:14, 13 May 2019)
- IMPORTANT: Using PATHSAMPLE safely on sinister (10:15, 13 May 2019)
- Adding a model for PATHSAMPLE (10:16, 13 May 2019)
- Using BHINTERP to find minima between two end points (10:17, 13 May 2019)
- Fine tuning UNTRAP (10:17, 13 May 2019)
- Calculating rate constants (SGT, DGT, and SDGT) (10:18, 13 May 2019)
- Identifying the k fastest paths between endpoints using KSHORTESTPATHS (10:18, 13 May 2019)
- Relaxing existing minima with new potential and creating new database (10:19, 13 May 2019)
- Relaxing existing transition states with new potential and creating new database (10:19, 13 May 2019)
- If things go wrong... (10:19, 13 May 2019)
- If you lost file min.data, but still you have points.min (10:20, 13 May 2019)
- Path.info file is not read, causes PATHSAMPLE to die (10:21, 13 May 2019)
- When PATHSAMPLE finds a connected path, but using DIJKSTRA 0 fails to find the connected path (10:21, 13 May 2019)
- Biomolecules in PATHSAMPLE (10:21, 13 May 2019)
- Notes on MINPERMDIST (10:22, 13 May 2019)
- Quasi-continuous interpolation for biomolecules (10:23, 13 May 2019)
- Notes on AMBER 12 interface (10:23, 13 May 2019)
- Using AMBER 14 on the GPU and compute clusters (10:24, 13 May 2019)
- Generating parameters using AMBER's built in General Forcefield (gaff) (10:24, 13 May 2019)
- Generating parameters using RESP charges from GAMESS-US (10:25, 13 May 2019)
- Simple scripts for LEaP to create topology and coordinate files (10:25, 13 May 2019)
- Using Molfacture to edit molecules and add hydrogens (10:26, 13 May 2019)
- Preparing an AMBER topology file for a protein plus ligand system (10:27, 13 May 2019)
- Producing a PDB from a coordinates and topology file (10:29, 13 May 2019)
- Running GMIN with MD move steps AMBER (10:29, 13 May 2019)
- Evaluating different components of AMBER energy function with SANDER (10:30, 13 May 2019)
- REMD with AMBER (10:30, 13 May 2019)
- Performing a hydrogen-bond analysis (10:31, 13 May 2019)
- Perm-prmtop.py (10:31, 13 May 2019)
- Aux2bib (10:32, 13 May 2019)
- CamCasp (10:32, 13 May 2019)
- CamCASP/Programming (11:27, 13 May 2019)
- CamCASP/Programming/5/example1 (11:28, 13 May 2019)
- CamCASP/Notes (11:28, 13 May 2019)
- CamCASP/Bugs (11:29, 13 May 2019)
- CamCASP/ToDo/diskIO (11:29, 13 May 2019)
- CamCASP/ToDo/Memory (11:30, 13 May 2019)
- CamCASP/CodeExamples/DirectAccess (11:30, 13 May 2019)
- CPMDInput (11:30, 13 May 2019)
- Generating pdb, crd and psf for a peptide sequence (11:31, 13 May 2019)
- Converting between '.crd' and '.pdb' (11:32, 13 May 2019)
- Calculating energy of a conformation (11:32, 13 May 2019)
- Calculating molecular properties (11:33, 13 May 2019)
- Calculating order parameters (11:33, 13 May 2019)
- If you need to change the number of atoms (e.g. making a united-atom charmm19 .crd file, or if atoms are missing) (11:34, 13 May 2019)
- Constructing Free Energy Disconnectivity Graphs (11:35, 13 May 2019)
- DMACRYS interface (11:35, 13 May 2019)
- Gnuplot (11:36, 13 May 2019)
- Plotting a quick histogram in gnuplot using the raw data (11:37, 13 May 2019)
- Plotting data in real time (11:37, 13 May 2019)
- Linear and non-linear regression in gnuplot (11:38, 13 May 2019)
- Installing GROMACS on Clust (11:38, 13 May 2019)
- Latex2html (11:39, 13 May 2019)
- MMTSB-toolset (11:40, 13 May 2019)
- Installing and setting up the MMTSB toolset (11:52, 13 May 2019)
- REX (Replica EXchange MD) with the MMTSB-toolset (11:53, 13 May 2019)
- Simulations using OPEP (11:53, 13 May 2019)
- Pgprof (11:54, 13 May 2019)
- Portland compiler fails trying to allocate an unexpectedly large amount of memory: issue with large arrays (11:54, 13 May 2019)
- Pymol (11:55, 13 May 2019)
- Loading AMBER prmtop and inpcrd files into Pymol (11:55, 13 May 2019)
- Producing sexy ray-traced images (11:56, 13 May 2019)
- Advanced colouring (11:57, 13 May 2019)
- Path2pdb.py (11:58, 13 May 2019)
- Extractedmin2pdb.py (11:58, 13 May 2019)
- Using VMD to display and manipulate '.pdb' files (11:59, 13 May 2019)
- Loading coordinate files into VMD with the help of an AMBER topology file (12:00, 13 May 2019)
- Path2xyz.py (12:07, 13 May 2019)
- Useful .vmdrc file (12:08, 13 May 2019)
- PlotGMINms.tcl (12:08, 13 May 2019)
- VMD script to annotate each frame of a trajectory (12:09, 13 May 2019)
- Xfig (12:09, 13 May 2019)
- Xmakemol (12:10, 13 May 2019)
- Xmgrace (12:10, 13 May 2019)
- Density of states and thermodynamics from energy distributions at different temperatures (12:11, 13 May 2019)
- Ellipsoid.model (12:11, 13 May 2019)
- Ellipsoid.model.xyz (12:12, 13 May 2019)
- Ellipsoid.xyz (12:13, 13 May 2019)
- Gencoords (12:13, 13 May 2019)
- GenCoords (12:13, 13 May 2019)
- GenCoords Models (12:14, 13 May 2019)
- Angle-axis framework (12:14, 13 May 2019)
- Computing normal modes in angle-axis (12:15, 13 May 2019)
- Automatic Rigid Body Grouping (12:15, 13 May 2019)
- Rigid body input files for proteins using genrigid-input.py (12:16, 13 May 2019)
- Local Rigid Body Framework (12:16, 13 May 2019)
- Local rigid body in OPTIM (12:16, 13 May 2019)
- Colourdiscon.py (13:16, 13 May 2019)
- Pdb to movie.py (13:17, 13 May 2019)
- Recommended bash aliases (13:17, 13 May 2019)
- David's .inputrc file (13:18, 13 May 2019)
- Computing CHARMM FF energy using GMIN, MMTSB and CHARMM (13:18, 13 May 2019)
- Parameter-scanning script (13:19, 13 May 2019)
- Backup strategy (13:20, 13 May 2019)
- Chain crossing (13:20, 13 May 2019)
- Computer Office services (13:21, 13 May 2019)
- Computing values only once (13:22, 13 May 2019)
- Differences from Clust (13:22, 13 May 2019)
- Fixing thunderbird links (13:24, 13 May 2019)
- Intel Trace Analyzer and Collector (13:24, 13 May 2019)
- LDAP plans (13:25, 13 May 2019)
- Lapack compilation (13:25, 13 May 2019)
- Mek-quake Queueing system (13:26, 13 May 2019)
- Mek-quake initial setup notes (13:26, 13 May 2019)
- New mek-quake (13:26, 13 May 2019)
- Maui compilation (13:27, 13 May 2019)
- Torque and Maui (13:27, 13 May 2019)
- Mercurial (13:28, 13 May 2019)
- Migrating to the new SVN server (13:28, 13 May 2019)
- NECI Parallelization (13:28, 13 May 2019)
- Optimization tricks (13:29, 13 May 2019)
- Other IT stuff (13:29, 13 May 2019)
- Porfuncs Documentation (13:30, 13 May 2019)
- Proposed changes to backup and archiving (13:30, 13 May 2019)
- Rama upgrade (13:31, 13 May 2019)
- Remastering Knoppix (13:31, 13 May 2019)
- See unpacked nodes (13:32, 13 May 2019)
- Tardis scheduling policy (13:32, 13 May 2019)
- Zippo Sicortex machine (13:33, 13 May 2019)
- Basic linux commands everyone should know! (13:35, 13 May 2019)
- Piping and redirecting output from one command or file to another (13:36, 13 May 2019)
- Bash loop tricks (13:36, 13 May 2019)
- Bash history searching (13:36, 13 May 2019)
- Setting up aliases to quickly log you in to a different machine (13:37, 13 May 2019)
- Transfering files to and from your workstation (13:37, 13 May 2019)
- Using 'ssh-keygen' to automatically log you into clusters from your workstation (13:38, 13 May 2019)
- Mounting sharedscratch locally (13:38, 13 May 2019)
- Short 'sed' examples (13:39, 13 May 2019)
- Quick guide to awk (13:39, 13 May 2019)
- Short 'awk' examples (13:40, 13 May 2019)
- Sorting a file by multiple columns (13:40, 13 May 2019)
- Using tar and gzip to compress/uncompress files (13:41, 13 May 2019)
- Conversion between different data file formats (13:42, 13 May 2019)
- Conversion between different image file formats (13:42, 13 May 2019)
- Removing an excessive number of files from a directory - when 'rm' just isn't enough (13:42, 13 May 2019)
- Submitting jobs, interactively or to a cluster queue system (13:43, 13 May 2019)
- Identifying job on a node (13:43, 13 May 2019)
- A guide to using SLURM to run PATHSAMPLE (13:44, 13 May 2019)
- A guide to using SLURM to run GPU jobs on pat (13:44, 13 May 2019)
- Installing packages on your managed CUC3 workstation (13:45, 13 May 2019)
- Running programs in the background (13:45, 13 May 2019)
- Finding bugs in latex documents that will not compile (13:46, 13 May 2019)
- Printing files from the command line using 'lpr' (13:46, 13 May 2019)
- Uploading non image files to the wiki (13:46, 13 May 2019)
- Compiler Flags (13:49, 13 May 2019)
- Blacklisting Compilers (13:49, 13 May 2019)
- Upgrading destiny (13:50, 13 May 2019)
- Upgrading sword (13:50, 13 May 2019)
- SuSE 10.1 workstation image (13:50, 13 May 2019)
- SuSE 10.2 workstation image (13:51, 13 May 2019)
- SuSE 10.3 workstation image (13:52, 13 May 2019)
- SuSE 11.1 (13:52, 13 May 2019)
- Victor Ruehle (13:58, 13 May 2019)
- PATHSAMPLE (11:33, 14 May 2019)
- Connecting Sub-databases (11:42, 17 May 2019)
- Wales Group (10:26, 3 June 2019)
- No Frequency Warning (14:40, 18 July 2019)
- Common setup problem : No Frequency Warning (16:17, 18 July 2019)
- SVN setup (00:06, 7 January 2020)
- Wales Group Version control (00:22, 7 January 2020)
- Creating mismatched DNA duplex using NAB (12:01, 30 January 2020)
- Beginner's guide to working in Wales group (19:16, 13 April 2020)
- Interactive jobs on cluster (12:09, 18 May 2020)
- Managing interactive jobs on cluster (12:20, 18 May 2020)
- Getting started with SLURM (14:58, 27 May 2020)
- Pathway Gap Filling Post-CHECKSPMUTATE (14:54, 4 June 2020)
- CHECKSPMUTATE (10:53, 17 June 2020)
- STARTING INITIAL PATH JOBS WITH PATHSAMPLE (11:45, 17 November 2020)
- Main Page (11:58, 1 July 2021)
- Preparing an AMBER topology file for a protein system (19:18, 19 July 2021)