scalarCHARMM.pl

Usage

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

Show source

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

...