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g_velacc
Langue: en
Version: 111401 (mandriva - 01/05/08)
Section: 1 (Commandes utilisateur)
NAME
g_velacc VERSION 3.3_beta_20050823SYNOPSIS
g_velacc -f traj.trr -s topol.tpr -n index.ndx -o vac.xvg -[no]h -nice int -b time -e time -dt time -[no]w -[no]xvgr -[no]mol -acflen int -[no]normalize -P enum -fitfn enum -ncskip int -beginfit real -endfit realDESCRIPTION
g_velacc computes the velocity autocorrelation function. When the -s option is used, the momentum autocorrelation function is calculated.With option -mol the momentum autocorrelation function of molecules is calculated. In this case the index group should consist of molecule numbers instead of atom numbers.
FILES
-f traj.trr InputFull precision trajectory: trr trj
-s topol.tpr Input, Opt.
Structure+mass(db): tpr tpb tpa gro g96 pdb xml
-n index.ndx Input, Opt.
Index file
-o vac.xvg Output
xvgr/xmgr file
OTHER OPTIONS
-[no]h noPrint help info and quit
-nice int 19
Set the nicelevel
-b time 0
First frame (ps) to read from trajectory
-e time 0
Last frame (ps) to read from trajectory
-dt time 0
Only use frame when t MOD dt = first time (ps)
-[no]w no
View output xvg, xpm, eps and pdb files
-[no]xvgr yes
Add specific codes (legends etc.) in the output xvg files for the xmgrace program
-[no]mol no
Calculate vac of molecules
-acflen int -1
Length of the ACF, default is half the number of frames
-[no]normalize yes
Normalize ACF
-P enum 0
Order of Legendre polynomial for ACF (0 indicates none): 0 , 1 , 2 or 3
-fitfn enum none
Fit function: none , exp , aexp , exp_exp , vac , exp5 , exp7 or exp9
-ncskip int 0
Skip N points in the output file of correlation functions
-beginfit real 0
Time where to begin the exponential fit of the correlation function
-endfit real -1
Time where to end the exponential fit of the correlation function, -1 is till the end
Contenus ©2006-2024 Benjamin Poulain
Design ©2006-2024 Maxime Vantorre