g_sigeps

Main Table of Contents

VERSION 4.6.3
Fri 5 Jul 2013


Description

g_sigeps is a simple utility that converts C6/C12 or C6/Cn combinations to σ and ε, or vice versa. It can also plot the potential in file. In addition, it makes an approximation of a Buckingham potential to a Lennard-Jones potential.

Files

optionfilenametypedescription
-o potje.xvg Output xvgr/xmgr file

Other options

optiontypedefaultdescription
-[no]h bool no Print help info and quit
-[no]version bool no Print version info and quit
-nice int 0 Set the nicelevel
-[no]w bool no View output .xvg, .xpm, .eps and .pdb files
-xvg enum xmgrace xvg plot formatting: xmgrace, xmgr or none
-c6 real 0.001 C6
-cn real 1e-06 Constant for repulsion
-pow int 12 Power of the repulsion term
-sig real 0.3 σ
-eps real 1 ε
-A real 100000 Buckingham A
-B real 32 Buckingham B
-C real 0.001 Buckingham C
-qi real 0 qi
-qj real 0 qj
-sigfac real 0.7 Factor in front of σ for starting the plot


http://www.gromacs.org
gromacs@gromacs.org