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
SEE ALSO
gromacs(7)
More information about GROMACS is available at
<http://www.gromacs.org/>.
Thu 16 Oct 2008 sigeps(1)