Update 10/03/2020: Since I am no longer an active GROMACS user, this code will not be
updated for future versions of GROMACS. Parts of the library are known to be
incompatible with GROMACS 2018+. If you are interested in keeping this project moving
forward for future versions of GROMACS, please fork. The main incompatibility will be
Topology.cpp. Other functionalities hopefully will not change much in the future for
GROMACS.
This is a C++ toolkit used for reading in GROMACS files (.xtc, .ndx, and .tpr) for use in analyzing simulation results. This interfaces with libxdrfile and implements an object-oriented style. The main usage of the library is to be able to create a Trajectory object which reads in an XTC file along with an optional GROMACS index file such that the user only has to worry with implementing the actual analysis. Several functions which are repeatedly used in Molecular Dynamics analysis (periodic boundary condition calculations, distances, etc.) are also included.
Copyright (C) 2016 James W. Barnett [email protected]
Latest documentation: https://libgmxcpp.readthedocs.io