Query: g_velacc
OS: debian
Section: 1
Format: Original Unix Latex Style Formatted with HTML and a Horizontal Scroll Bar
g_velacc(1) GROMACS suite, VERSION 4.5.4-dev-20110404-bc5695c g_velacc(1)NAMEg_velacc - calculates velocity autocorrelation functions VERSION 4.5.4-dev-20110404-bc5695cSYNOPSISg_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 realDESCRIPTIONg_velacc computes the velocity autocorrelation function. When the -m option is used, the momentum autocorrelation function is calcu- lated. With option -mol the velocity 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 Input Full precision trajectory: trr trj cpt -s topol.tpr Input, Opt. Structure+mass(db): tpr tpb tpa gro g96 pdb -n index.ndx Input, Opt. Index file -o vac.xvg Output xvgr/xmgr fileOTHER OPTIONS-[no]hno Print help info and quit -[no]versionno Print version 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]wno View output .xvg, .xpm, .eps and .pdb files -xvg enum xmgrace xvg plot formatting: xmgrace, xmgr or none -[no]mno Calculate the momentum autocorrelation function -[no]molno Calculate the velocity acf of molecules -acflen int -1 Length of the ACF, default is half the number of frames -[no]normalizeyes 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, exp9 or erffit -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 until the endSEE ALSOgromacs(7) More information about GROMACS is available at <http://www.gromacs.org/>. Mon 4 Apr 2011 g_velacc(1)