Man page - gmx-sigeps(1)
Packages contains this manual
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apt-get install gromacs-data
Manual
GMX-SIGEPS
NAMESYNOPSIS
DESCRIPTION
OPTIONS
SEE ALSO
COPYRIGHT
NAME
gmx-sigeps - Convert c6/12 or c6/cn combinations to and from sigma/epsilon
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
SEE ALSO
gmx(1)
More information about GROMACS is available at <- http://www.gromacs.org/ >.
COPYRIGHT
2025, GROMACS development team