Package GROMACS conventional MD, tREMD, and REST2/HREX workflows into reproducible local or cluster run bundles with blocking preflight checks. Use for prepared GROMACS systems, protein or protein-ligand MD setup, EM/NVT/NPT/production runs, ACPYPE/GAFF ligand preparation, tREMD, REST2 solute-scaling topology generation, PLUMED partial_tempering, GROMACS -hrex capability checks, resume logic, demux, exchange-efficiency analysis, or trajectory reorganization.
Package GROMACS conventional MD, tREMD, and REST2/HREX workflows into reproducible local or cluster run bundles with blocking preflight checks. Use for prepared GROMACS systems, protein or protein-ligand MD setup, EM/NVT/NPT/production runs, ACPYPE/GAFF ligand preparation, tREMD, REST2 solute-scaling topology generation, PLUMED partial_tempering, GROMACS -hrex capability checks, resume logic, demux, exchange-efficiency analysis, or trajectory reorganization.
