SimulationStep, Minimization, Heating, Equilibration, Production

keisuke-yanagisawa / exprorer_msmd

MSMD (mixed-solvent molecular dynamics) engine and analysis tools

MIT License

17 stars 4 forks source link

Open keisuke-yanagisawa opened 1 year ago

keisuke-yanagisawa commented 1 year ago

A work for object-oriented coding

SimulationStep creates an mdp file for gromacs
Minimization, Heating, Equilibration, and Production are subclasses of SimulationStep
It has input/output files information