usage: mdNAMD.pl [options] PSFfile PDBfile options: [-restout tag] [-restart tag] [-final pdb] [-trajout DCDname] [-coor file] [-ext file] [-elog file] [-log file] [-cmd file] [-par NAMDparams] [-first step] [-custom file] [-consref file]Show source
This script interfaces with NAMD to run MD simulations. The usage is similar to mdCHARMM.pl and mdAmber.pl. NAMD offers only limited functionality compared to CHARMM but is faster, especially on parallel architectures.
NAMD needs to be installed and the environment variable NAMDEXEC needs to be set to the namd executable. For a parallel run, NAMDEXEC can be set for example as follows (MPI versions will require a different command):
setenv NAMDEXEC "/apps/namd/namd2.6x64/charmrun ++nodelist nodelist +p48 /apps/namd/namd2.6x64/namd2 +giga"
In this case, namd is installed under /apps/namd. The nodelist file has the following format:
group main host snoopy host snoopy host scoobydoo host scoobydoo host scoobydoo ...
You may also have to specify to use ssh instead of rsh:
setenv CONV_RSH ssh
NAMD requires a PDB and a PSF file as input. The PSF file can be generated using CHARMM (with genPSF.pl using the -xplor option).
- usage information
- -restout tag
- write restart files (coor, vel, xsc)
- -restart tag
- read restart files (coor, vel, xsc)
- -final pdbname
- write final conformation in PDB format
- -trajout DCDname
- write trajectory in DCD format
- -coor file
- read input conformation from NAMD coor file
- -ext file
- read box information from NAMD xsc file
- -elog file
- write NAMD energy log file
- -log file
- write NAMD log file
- -cmd file
- write NAMD input script
- -par key=value[,...]
- NAMD simulation parameters
- -first step
- number of first time step
- -custom file
- custom input file to be added to NAMD input file
- -consref file
- provide PDB file to be used as reference for harmonic restraints
mdNAMD.pl -par dynsteps=500,boxsize=41.1779,dyntemp=300,minsteps=100 -restout run1 -log run1.out cpeptide.psf cpeptide.solvated.pdb
carries out a short MD run with NAMD after initial minimization
mdNAMD.pl -par dynsteps=2000,dynoutfrq=100 -restart run1 -restout run2 -trajout run2.dcd -log run2.out cpeptide.psf cpeptide.solvated.pdb
continues a previous run for another 2000 steps, writing out conformations every 100 steps to a DCD trajectory file.