table of contents
g_velacc(1) | GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c | g_velacc(1) |
NAME¶
g_velacc - calculates velocity autocorrelation functionsSYNOPSIS¶
g_velacc -f traj.trr -s topol.tpr -n index.ndx -o vac.xvg -[no]h -[no]version -nice int -b time -e time -dt time -[no]w -xvg enum -[no]m -[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 -m option is used, the momentum autocorrelation function is calculated.FILES¶
-f traj.trr InputFull precision trajectory: trr trj cpt
Structure+mass(db): tpr tpb tpa gro g96 pdb
Index file
xvgr/xmgr file
OTHER OPTIONS¶
-[no]hnoPrint help info and quit
Print version info and quit
Set the nicelevel
First frame (ps) to read from trajectory
Last frame (ps) to read from trajectory
Only use frame when t MOD dt = first time (ps)
View output .xvg, .xpm, .eps and .pdb files
xvg plot formatting: xmgrace, xmgr or none
Calculate the momentum autocorrelation function
Calculate the velocity acf of molecules
Length of the ACF, default is half the number of frames
Normalize ACF
Order of Legendre polynomial for ACF (0 indicates none): 0, 1, 2 or 3
Fit function: none, exp, aexp, exp_exp, vac, exp5, exp7, exp9 or erffit
Skip N points in the output file of correlation functions
Time where to begin the exponential fit of the correlation function
Time where to end the exponential fit of the correlation function, -1 is until the end
SEE ALSO¶
gromacs(7)Mon 4 Apr 2011 |