## g_velacc

Main Table of Contents

VERSION 4.5
Thu 26 Aug 2010

### Description

g_velacc computes the velocity autocorrelation function. When the `-m` option is used, the momentum autocorrelation function is calculated.

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

option | filename | type | description
--- | --- | --- | ---
`-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 file

### Other options

option | type | default | description
--- | --- | --- | ---
`-[no]h` | gmx_bool | `no` | Print help info and quit
`-[no]version` | gmx_bool | `no` | 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]w` | gmx_bool | `no` | View output xvg, xpm, eps and pdb files
`-xvg` | enum | `xmgrace` | xvg plot formatting: `xmgrace`, `xmgr` or `none`
`-[no]m` | gmx_bool | `no` | Calculate the momentum autocorrelation function
`-[no]mol` | gmx_bool | `no` | Calculate the velocity acf of molecules
`-acflen` | int | `-1` | Length of the ACF, default is half the number of frames
`-[no]normalize` | gmx_bool | `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 until the end

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