sigeps(1)
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
- More information about GROMACS is available at <http://www.gromacs.org/>.