gmx sigeps¶
Synopsis¶
gmx sigeps [-o [<.xvg>]] [-[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¶
gmx 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.
Options¶
Options to specify output files:
-o
[<.xvg>] (potje.xvg)- xvgr/xmgr file
Other options:
-[no]w
(no)- View output .xvg, .xpm, .eps and .pdb files
-xvg
<enum> (xmgrace)- xvg plot formatting: xmgrace, xmgr, 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)- sigma
-eps
<real> (1)- epsilon
-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