01-31-2008
now there you go - that's what a real guru comes up with, and I'm impressed - never even thought of that sneaky solution.
nice piece of code radoulov - I keep learning something new from your posts - you da man.
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LEARN ABOUT DEBIAN
g_sigeps
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/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 poten-
tial 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/>.
Mon 4 Apr 2011 g_sigeps(1)