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Showing below up to 250 results in range #1 to #250.
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- (hist) Quasi-continuous interpolation for biomolecules [13 bytes]
- (hist) Ellipsoid.model.xyz [37 bytes]
- (hist) Running programs in the background [77 bytes]
- (hist) Bash loop tricks [115 bytes]
- (hist) Chain crossing [124 bytes]
- (hist) CAMSHIFT [125 bytes]
- (hist) Using tar and gzip to compress/uncompress files [162 bytes]
- (hist) CamCasp [180 bytes]
- (hist) Using Molfacture to edit molecules and add hydrogens [185 bytes]
- (hist) New mek-quake [195 bytes]
- (hist) SuSE 11.1 [230 bytes]
- (hist) Differences from Clust [265 bytes]
- (hist) See unpacked nodes [313 bytes]
- (hist) Installing packages on your managed CUC3 workstation [320 bytes]
- (hist) Allowing read access to your directories [339 bytes]
- (hist) Computer Office services [346 bytes]
- (hist) Instanton tunneling and classical rate calculations with OPTIM [363 bytes]
- (hist) Other IT stuff [392 bytes]
- (hist) Generating parameters using AMBER's built in General Forcefield (gaff) [396 bytes]
- (hist) Bash history searching [427 bytes]
- (hist) Finding bugs in latex documents that will not compile [436 bytes]
- (hist) Producing a PDB from a coordinates and topology file [442 bytes]
- (hist) CamCASP/Notes [453 bytes]
- (hist) IMPORTANT: Using PATHSAMPLE safely on sinister [460 bytes]
- (hist) Fixing thunderbird links [464 bytes]
- (hist) Perm-pdb.py [469 bytes]
- (hist) Calculating rate constants (SGT, DGT, and SDGT) [485 bytes]
- (hist) GMIN TESTS module [492 bytes]
- (hist) CamCASP/Bugs [493 bytes]
- (hist) Path.info file is not read, causes PATHSAMPLE to die [520 bytes]
- (hist) If things go wrong... [522 bytes]
- (hist) CamCASP/Programming [533 bytes]
- (hist) David's .inputrc file [587 bytes]
- (hist) When PATHSAMPLE finds a connected path, but using DIJKSTRA 0 fails to find the connected path [602 bytes]
- (hist) Performing a normal mode analysis of a biomolecule using OPTIM (AMBER and CHARMM) [616 bytes]
- (hist) CamCASP/ToDo/Memory [633 bytes]
- (hist) Xmakemol [638 bytes]
- (hist) Minimizing a structure using OPTIM and CHARMM [654 bytes]
- (hist) Useful .vmdrc file [658 bytes]
- (hist) If you lost file min.data, but still you have points.min [673 bytes]
- (hist) Plotting data in real time [675 bytes]
- (hist) Installing and setting up the MMTSB toolset [676 bytes]
- (hist) Maui compilation [698 bytes]
- (hist) PYGMIN & DMACRYS [702 bytes]
- (hist) Xmgrace [710 bytes]
- (hist) Gnuplot [718 bytes]
- (hist) Using 'ssh-keygen' to automatically log you into clusters from your workstation [720 bytes]
- (hist) Adding partially finished OPTIM stationary points to a PATHSAMPLE database [740 bytes]
- (hist) PlotGMINms.tcl [762 bytes]
- (hist) Portland compiler fails trying to allocate an unexpectedly large amount of memory: issue with large arrays [769 bytes]
- (hist) Adding a model for PATHSAMPLE [822 bytes]
- (hist) LDAP plans [825 bytes]
- (hist) Linear and non-linear regression in gnuplot [827 bytes]
- (hist) Zippo Sicortex machine [831 bytes]
- (hist) OPTIM [852 bytes]
- (hist) Thomson problem in OPTIM [875 bytes]
- (hist) The effect of calculating less than the maximum number of eigenvalues using ENDHESS n [882 bytes]
- (hist) Adding a model to GMIN [889 bytes]
- (hist) Torque and Maui [891 bytes]
- (hist) Upgrading destiny [898 bytes]
- (hist) Ellipsoid.model [899 bytes]
- (hist) Amberinterface [921 bytes]
- (hist) Piping and redirecting output from one command or file to another [950 bytes]
- (hist) No Frequency Warning [963 bytes]
- (hist) Colourdiscon.py [996 bytes]
- (hist) OPTIM output files [1,012 bytes]
- (hist) Dijkstra test.py [1,019 bytes]
- (hist) Angle-axis framework [1,040 bytes]
- (hist) MMTSB-toolset [1,047 bytes]
- (hist) REX (Replica EXchange MD) with the MMTSB-toolset [1,047 bytes]
- (hist) Mek-quake initial setup notes [1,052 bytes]
- (hist) Conversion between different data file formats [1,056 bytes]
- (hist) Mounting sharedscratch locally [1,094 bytes]
- (hist) Loading AMBER prmtop and inpcrd files into Pymol [1,102 bytes]
- (hist) Loading coordinate files into VMD with the help of an AMBER topology file [1,102 bytes]
- (hist) Minimizing a structure using OPTIM and AMBER9 [1,112 bytes]
- (hist) Recommended bash aliases [1,116 bytes]
- (hist) Common setup problem : No Frequency Warning [1,133 bytes]
- (hist) Rama upgrade [1,135 bytes]
- (hist) CamCASP/Programming/5/example1 [1,138 bytes]
- (hist) Conversion between different image file formats [1,157 bytes]
- (hist) Identifying job on a node [1,164 bytes]
- (hist) DMAGMIN setup [1,218 bytes]
- (hist) Selecting search parameters for GMIN [1,219 bytes]
- (hist) Removing an excessive number of files from a directory - when 'rm' just isn't enough [1,222 bytes]
- (hist) Intel Trace Analyzer and Collector [1,225 bytes]
- (hist) PATHSAMPLE [1,236 bytes]
- (hist) Sorting a file by multiple columns [1,244 bytes]
- (hist) Connecting two minima with a pathway [1,255 bytes]
- (hist) Evaluating different components of AMBER energy function with SANDER [1,300 bytes]
- (hist) Compiling and using OPTIM with QUIP [1,315 bytes]
- (hist) Expanding the kinetic transition network with PATHSAMPLE (CHARMM) [1,324 bytes]
- (hist) Transfering files to and from your workstation [1,341 bytes]
- (hist) Expanding the kinetic transition network with PATHSAMPLE [1,344 bytes]
- (hist) Upgrading sword [1,451 bytes]
- (hist) CHARMM [1,460 bytes]
- (hist) Using GMIN to generate endpoints [1,469 bytes]
- (hist) Migrating to the new SVN server [1,532 bytes]
- (hist) Ellipsoid.xyz [1,544 bytes]
- (hist) Aux2bib [1,588 bytes]
- (hist) Python interface for GMIN/OPTIM [1,592 bytes]
- (hist) Global optimization of biomolecules using AMBER9 with Structural Restraints [1,596 bytes]
- (hist) Pdb to movie.py [1,658 bytes]
- (hist) Parameter-scanning script [1,659 bytes]
- (hist) Pymol [1,668 bytes]
- (hist) Generating a GMIN Eclipse project [1,679 bytes]
- (hist) Automatic Rigid Body Grouping [1,682 bytes]
- (hist) Adding a model to OPTIM [1,685 bytes]
- (hist) Pgprof [1,723 bytes]
- (hist) Adding several minima obtained using GMIN (maybe using BHPT) to min.data [1,731 bytes]
- (hist) Using AMBER 14 on the GPU and compute clusters [1,737 bytes]
- (hist) Decoding heat capacity curves [1,744 bytes]
- (hist) Running an Gaussian03 interfaced OPTIM job [1,761 bytes]
- (hist) Victor Ruehle [1,762 bytes]
- (hist) Beginner's guide to working in Wales group [1,781 bytes]
- (hist) Setting up aliases to quickly log you in to a different machine [1,811 bytes]
- (hist) BLJ60 example setup [1,845 bytes]
- (hist) BLJ60 example input [1,850 bytes]
- (hist) Gencoords [1,853 bytes]
- (hist) Removing minima and transition states from the database [1,964 bytes]
- (hist) Loading OPTIM's min.data.info files into PATHSAMPLE [2,003 bytes]
- (hist) Interactive jobs on cluster [2,070 bytes]
- (hist) Managing interactive jobs on cluster [2,070 bytes]
- (hist) Debugging odd transition states in OPTIM [2,081 bytes]
- (hist) Printing files from the command line using 'lpr' [2,086 bytes]
- (hist) AMBER [2,144 bytes]
- (hist) Xfig [2,147 bytes]
- (hist) GenCoords [2,149 bytes]
- (hist) Porfuncs Documentation [2,197 bytes]
- (hist) A guide to using SLURM to run PATHSAMPLE [2,209 bytes]
- (hist) Plotting a quick histogram in gnuplot using the raw data [2,280 bytes]
- (hist) Finding an initial path between two end points (minima) [2,367 bytes]
- (hist) SuSE 10.2 workstation image [2,396 bytes]
- (hist) Uploading non image files to the wiki [2,417 bytes]
- (hist) Converting between '.crd' and '.pdb' [2,443 bytes]
- (hist) GMIN SANITY module [2,449 bytes]
- (hist) CamCASP/CodeExamples/DirectAccess [2,455 bytes]
- (hist) Keywords [2,559 bytes]
- (hist) If you need to change the number of atoms (e.g. making a united-atom charmm19 .crd file, or if atoms are missing) [2,569 bytes]
- (hist) Progress [2,600 bytes]
- (hist) Installing GROMACS on Clust [2,614 bytes]
- (hist) Density of states and thermodynamics from energy distributions at different temperatures [2,664 bytes]
- (hist) Main Page [2,692 bytes]
- (hist) Path2xyz.py [2,706 bytes]
- (hist) Extractedmin2pdb.py [2,732 bytes]
- (hist) Perm-prmtop.py [2,753 bytes]
- (hist) Computing values only once [2,756 bytes]
- (hist) Optimization tricks [2,756 bytes]
- (hist) OPTIM/Q-Chem Tutorial [2,783 bytes]
- (hist) DMACRYS interface [2,786 bytes]
- (hist) Lapack compilation [2,842 bytes]
- (hist) Global optimization of biomolecules using AMBER9 [2,870 bytes]
- (hist) Restarting a GMIN run from a dump file [2,961 bytes]
- (hist) Simple scripts for LEaP to create topology and coordinate files [2,975 bytes]
- (hist) Identifying the k fastest paths between endpoints using KSHORTESTPATHS [3,077 bytes]
- (hist) Alternatively, making the initial path with PATHSAMPLE itself (CHARMM) [3,119 bytes]
- (hist) Computing normal modes in angle-axis [3,152 bytes]
- (hist) Proposed changes to backup and archiving [3,179 bytes]
- (hist) Makerestart [3,187 bytes]
- (hist) Notes on AMBER 12 interface [3,188 bytes]
- (hist) Running GMIN with MD move steps AMBER [3,196 bytes]
- (hist) Mek-quake Queueing system [3,235 bytes]
- (hist) Local Rigid Body Framework [3,260 bytes]
- (hist) Advanced colouring [3,310 bytes]
- (hist) Using VMD to display and manipulate '.pdb' files [3,326 bytes]
- (hist) Latex2html [3,350 bytes]
- (hist) Constructing Free Energy Disconnectivity Graphs [3,371 bytes]
- (hist) Running a Go model with the AMHGMIN [3,460 bytes]
- (hist) SuSE 10.1 workstation image [3,466 bytes]
- (hist) VMD [3,484 bytes]
- (hist) Path2pdb.py [3,511 bytes]
- (hist) Fine tuning UNTRAP [3,565 bytes]
- (hist) Rotamer moves in AMBER [3,589 bytes]
- (hist) Calculating molecular properties [3,684 bytes]
- (hist) CPMDInput [3,711 bytes]
- (hist) Remastering Knoppix [3,763 bytes]
- (hist) CamCASP/ToDo/diskIO [3,785 bytes]
- (hist) Basic linux commands everyone should know! [3,796 bytes]
- (hist) Calculating energy of a conformation [3,836 bytes]
- (hist) DISCOTRESS [3,842 bytes]
- (hist) Compiling and using GMIN with QUIP [3,876 bytes]
- (hist) Backup strategy [3,990 bytes]
- (hist) Mercurial [3,996 bytes]
- (hist) Using BHINTERP to find minima between two end points [4,070 bytes]
- (hist) Quick guide to awk [4,095 bytes]
- (hist) Blacklisting Compilers [4,126 bytes]
- (hist) Creating mismatched DNA duplex using NAB [4,193 bytes]
- (hist) Local rigid body in OPTIM [4,201 bytes]
- (hist) Optimising a path [4,298 bytes]
- (hist) Using GMIN and OPTIM with GPUs [4,492 bytes]
- (hist) Submitting jobs, interactively or to a cluster queue system [4,493 bytes]
- (hist) NECI Parallelization [4,577 bytes]
- (hist) Running Wales Group software on Windows 7 [4,961 bytes]
- (hist) Relaxing existing minima with new potential and creating new database [4,970 bytes]
- (hist) List of output files for PATHSAMPLE [5,015 bytes]
- (hist) Using the implicit membrane model IMM1 [5,158 bytes]
- (hist) Running a G\=o model with the AMHGMIN [5,158 bytes]
- (hist) Preparing an AMBER topology file for a protein system [5,198 bytes]
- (hist) Relaxing existing transition states with new potential and creating new database [5,210 bytes]
- (hist) Producing sexy ray-traced images [5,214 bytes]
- (hist) SuSE 10.3 workstation image [5,291 bytes]
- (hist) Pele [5,408 bytes]
- (hist) Performing a hydrogen-bond analysis [5,610 bytes]
- (hist) Installing python modules [5,638 bytes]
- (hist) Jenkins CI [5,650 bytes]
- (hist) A guide to using SLURM to run GPU jobs on pat [5,661 bytes]
- (hist) Generating parameters using RESP charges from GAMESS-US [5,728 bytes]
- (hist) Branching and Merging [5,765 bytes]
- (hist) Biomolecules in the energy landscape framework [5,826 bytes]
- (hist) Pathsampling short paths [5,889 bytes]
- (hist) Pathsampling short paths (CHARMM) [5,927 bytes]
- (hist) GenCoords Models [5,958 bytes]
- (hist) Using GMIN to generate endpoints (CHARMM) [5,983 bytes]
- (hist) Creating movies (.mpg) of paths using OPTIM [6,196 bytes]
- (hist) Simulations using OPEP [6,320 bytes]
- (hist) GMIN MOVES module [6,446 bytes]
- (hist) Tardis scheduling policy [6,504 bytes]
- (hist) Setting up (CHARMM) [6,517 bytes]
- (hist) Wales Group Version control [6,942 bytes]
- (hist) Biomolecules in PATHSAMPLE [7,372 bytes]
- (hist) Alternatively, making the initial path with PATHSAMPLE itself [7,653 bytes]
- (hist) Compiler Flags [7,696 bytes]
- (hist) DisconnectionDPS [7,707 bytes]
- (hist) Symmetrising AMBER topology files [7,778 bytes]
- (hist) Cmake interface building [7,888 bytes]
- (hist) VMD script to annotate each frame of a trajectory [8,489 bytes]
- (hist) Revamping the modules system [9,487 bytes]
- (hist) STARTING INITIAL PATH JOBS WITH PATHSAMPLE [9,540 bytes]
- (hist) OPTIM and PY ellipsoids tutorial [9,800 bytes]
- (hist) Compiling Wales Group code using CMake [10,074 bytes]
- (hist) Short 'awk' examples [10,094 bytes]
- (hist) Visualising normal modes using VMD and OPTIM [10,712 bytes]
- (hist) Mutational BH steps [11,478 bytes]
- (hist) Wales Group [11,619 bytes]
- (hist) Calculating order parameters [11,790 bytes]
- (hist) Ligand binding-mode searches with HBONDMATRIX [11,806 bytes]
- (hist) Setting up [11,969 bytes]
- (hist) Finding an initial path with OPTIM and starting up PATHSAMPLE [12,467 bytes]
- (hist) REMD with AMBER [12,903 bytes]
- (hist) Generating pdb, crd and psf for a peptide sequence [14,527 bytes]
- (hist) Calculating rate constants (GT and fastest path) [16,099 bytes]
- (hist) Global optimization of biomolecules using CHARMM [16,664 bytes]
- (hist) Notes on MINPERMDIST [17,293 bytes]
- (hist) SVN setup [17,553 bytes]
- (hist) Preparing an AMBER topology file for a protein plus ligand system [17,913 bytes]
- (hist) Preparing input files for a peptide using AMBER [17,945 bytes]
- (hist) Computing CHARMM FF energy using GMIN, MMTSB and CHARMM [17,962 bytes]
- (hist) Short 'sed' examples [18,380 bytes]
- (hist) Compiling Wales Group codes using cmake [18,973 bytes]
- (hist) ElaborateDiff [19,530 bytes]