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Difference between revisions of "scalarCHARMM.pl"
From MMTSB
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== Description == | == Description == | ||
| + | This script allows the extraction of scalar quantities from CHARMM after a structure has been loaded. | ||
== Options == | == Options == | ||
; -help : usage information | ; -help : usage information | ||
| + | ; -par key=value[,...] : provide CHARMM parameters | ||
| + | ; -psf PSFfile CRDfile : setup topology/initial coordinates from CHARMM PSF and CRD files | ||
| + | ; -mol2 MOL2file : setup topology/initial coordinates from MOL2 file | ||
| + | == Examples == | ||
| − | == | + | <mmtsbToolExample cmd="scalarCHARMM.pl" set="test1"></mmtsbToolExample> |
Latest revision as of 01:04, 1 August 2009
Usage
usage: scalarCHARMM.pl [options] name [PDBfile]
options: [-par CHARMMoptions]
[-psf PSFfile CRDfile]
[-mol2 MOL2file]
name: charge, radius, mass, type
Description
This script allows the extraction of scalar quantities from CHARMM after a structure has been loaded.
Options
- -help
- usage information
- -par key=value[,...]
- provide CHARMM parameters
- -psf PSFfile CRDfile
- setup topology/initial coordinates from CHARMM PSF and CRD files
- -mol2 MOL2file
- setup topology/initial coordinates from MOL2 file
Examples
scalarCHARMM.pl charge 1vii.exp.min.pdb
extracts partial charges from CHARMM force field for given structure
-0.300000 0.330000 0.330000 0.330000 0.210000 0.100000 -0.180000 0.090000 0.090000 -0.140000 ...