
NAME
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**csg_call functions gromacs** - Part of the VOTCA package

SYNOPSIS
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**csg_call functions gromacs** [OPTIONS]

**csg_call functions gromacs** [--help]



DESCRIPTION
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Useful functions for gromacs:
* get_simulation_setting    -- gets a parameter (1st argument) from gromacs mdp file (default 2nd parameter)
* check_temp    -- compares k_B T in xml with temp in mpd file
* simulation_finish    -- checks if simulation is finished
* checkpoint_exist    -- check if a checkpoint exists
* calc_begin_time    -- return the max of dt*frames and eqtime
* calc_end_time    -- return dt * nsteps
* gromacs_log    -- redirect stdin to a separate gromacs log file, 1st argument can be the name of the command to echo if redirection takes place

Used external packages: gromacs






