table of contents
g_sigeps(1) | GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c | g_sigeps(1) |
NAME¶
g_sigeps - convert c6/12 or c6/cn combinations to and from sigma/epsilonSYNOPSIS¶
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 realDESCRIPTION¶
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 Outputxvgr/xmgr file
OTHER OPTIONS¶
-[no]hnoPrint help info and quit
Print version info and quit
Set the nicelevel
View output .xvg, .xpm, .eps and .pdb files
xvg plot formatting: xmgrace, xmgr or none
c6
constant for repulsion
power of the repulsion term
sig
eps
Buckingham A
Buckingham B
Buckingham C
qi
qj
Factor in front of sigma for starting the plot
SEE ALSO¶
gromacs(7)Mon 4 Apr 2011 |