Path C - Module 45: OpenMM Integration

Run a production simulation of the drug-target complex. In this module, you will learn to bridge MolSysMT with the OpenMM simulation engine.

import molsysmt as msm
molsys = msm.convert('pdb:6LU7', to_form='molsysmt.MolSys')
# A prepared system with topology and coordinates can initialize OpenMM directly.
# The first requested structure becomes the initial state of the context.
# simulation = msm.convert(molsys, to_form='openmm.Simulation', structure_indices=0)