C++ toolkit for use in reading in and analyzing Gromacs files
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README.md

libgmxcpp

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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 libgmxcpp@wbarnett.us

Latest documentation: http://libgmxcpp.readthedocs.io

Also check out libgmxcpp's Fortran cousin.