g_sigeps (1) - Linux Manuals

g_sigeps: convert c6/12 or c6/cn combinations to and from sigma/epsilon

NAME

sigeps - convert c6/12 or c6/cn combinations to and from sigma/epsilon

VERSION 4.0.1

SYNOPSIS

sigeps -o potje.xvg -[no]h -nice int -[no]w -[no]xvgr -c6 real -cn real -pow int -sig real -eps real -A real -B real -C real -qi real -qj real -sigfac real

DESCRIPTION

Sigeps is a simple utility that converts c6/c12 or c6/cn combinations to sigma and epsilon, 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

-o potje.xvg Output
 xvgr/xmgr file 

OTHER OPTIONS

-[no]hno
 Print help info and quit

-nice int 0
 Set the nicelevel

-[no]wno
 View output xvg, xpm, eps and pdb files

-[no]xvgryes
 Add specific codes (legends etc.) in the output xvg files for the xmgrace program

-c6 real 0.001
 c6

-cn real 1e-06
 constant for repulsion

-pow int 12
 power of the repulsion term

-sig real 0.3
 sig

-eps real 1
 eps

-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 sigma for starting the plot