Potential energy minimization#
Potential energy minimization.
The function molsysmt.molecular_mecanics.potential_energy_minimization() allows us to …
import molsysmt as msm
molsys = msm.convert('1VII')
msm.info(molsys)
| form | n_atoms | n_groups | n_components | n_chains | n_molecules | n_entities | n_peptides | n_structures |
|---|---|---|---|---|---|---|---|---|
| molsysmt.MolSys | 596 | 36 | 1 | 1 | 1 | 1 | 1 | 1 |
molsys = msm.basic.remove(molsys, selection='atom_type=="H"')
molsys = msm.build.add_missing_hydrogens(molsys, pH=7.4)
msm.molecular_mechanics.get_potential_energy(molsys)
8604.76424489473 kilojoule/mole
molsys = msm.molecular_mechanics.potential_energy_minimization(molsys)
msm.molecular_mechanics.get_potential_energy(molsys)
-3713.1080478070976 kilojoule/mole