sigeps1
Convert c6/12 or c6/cn combinations to and from sigma/epsilon version 4.0.1
Usage
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
Overview
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
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