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 -sigfac real 0.7
Factor in front of sigma for starting the plot

SEE ALSO¶

gromacs(7) More information about GROMACS is available at <http://www.gromacs.org/>.