MMTSB
Tool Set Documentation

scalarCHARMM.pl

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Usage

usage:   scalarCHARMM.pl [options] name [PDBfile]
options: [-par CHARMMoptions]
         [-psf PSFfile CRDfile]
         [-mol2 MOL2file]
         name: charge, radius, mass, type
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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

...