g_sigeps(1) - Linux man page

Name

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

VERSION 4.5.4-dev-20110404-bc5695c

Synopsis

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

Description

g_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

-[no]versionno Print version info and quit

-nice int 0 Set the nicelevel

-[no]wno 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 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