Rechercher une page de manuel
g_sigeps
Langue: en
Version: 369665 (fedora - 01/12/10)
Section: 1 (Commandes utilisateur)
NAME
g_sigeps - convert c6/12 or c6/cn combinations to and from sigma/epsilonVERSION 4.5
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 realDESCRIPTION
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 Outputxvgr/xmgr file
OTHER OPTIONS
-[no]hnoPrint 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/>.
Contenus ©2006-2024 Benjamin Poulain
Design ©2006-2024 Maxime Vantorre