A simple example on how Gromacs maps forcefield parameters (OPLS) to a structure (methanol.gro)
Gromacs 5.0 or later version installed
From the command line run:
./run.shThis scripts uses grompp to read the input files and generate a binary (.tpr) file, and it uses mdrun to
run the MD simulation based on the generated tpr file.
Stored in output dir under the filename methNVE*
The simulation is setup to use the OPLS forcefield based on the gromacs template library (stored in gro_ff_tmplts/oplsaa.ff) and a user-defined template file (my_ff_tmplts/oplsaa.ff/methanol.itp).
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grompp cpp: C++ code for the gromacs preprocessor
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grompp h: header file for the gromacs preprocessor