Path D - Module 45: OpenMM Integration

Lauch a membrane simulation. In this module, you will learn to configure an OpenMM Context for high-performance ion channel dynamics.

import molsysmt as msm
molsys = msm.convert('pdb:1K4C', to_form='molsysmt.MolSys')
# A prepared system with topology and coordinates can initialize OpenMM directly.
# The CPU platform is the portable default; request another installed platform explicitly.
# simulation = msm.convert(molsys, to_form='openmm.Simulation', structure_indices=0)