asyncmd.gromacs.utils

This file implements gromacs-specific variants of the utility functions related to MD usage.

The general variants of these functions can be found in asyncmd.utils.

Functions

ensure_mdp_options(mdp[, genvel, continuation])	Ensure that some commonly used mdp options have the given values.
get_all_file_parts(folder, deffnm, file_ending)	Find and return all files with given ending produced by GmxEngine.
get_all_traj_parts(folder, deffnm[, traj_type])	Find and return a list of trajectory parts produced by a GmxEngine.
nstout_from_mdp(mdp[, traj_type])	Get minimum number of steps between outputs for trajectories from MDP.