trypsin-benzamidine MD

This dataset includes files to reproduce the Gromacs MD simulation of trypsin-benzamidine (probe.tpr, initial.gro, final.gro, topol.top, conf.pdb) and the parameter files used for the REPPTIS simulation of trypsin-benzamidine (repptis.rst, restart.toml). MD simulation: topol.top : the topology initial.gro : the initial structure final.gro : the final structure (after 500 ns of simulation) probe.tpr : the run-input file to reproduce the MD simulation conf.pdb : PDB format of solvated trypsin-benzamidine REPPTIS simulation: repptis.rst : the REPPTIS simulation parameters restart.toml : parameters to run REPPTIS sampling in multiple ensembles in parallel