%load_ext autoreload
%autoreload 2

import molsysmt as msm

Is solvated#

molsys = msm.convert(msm.systems['Met-enkephalin']['met_enkephalin.h5msm'], to_form='molsysmt.MolSys')

molsys = msm.build.add_missing_terminal_cappings(molsys)

molsys = msm.build.add_missing_hydrogens(molsys)

msm.build.is_solvated(molsys)

False

molsys = msm.build.solvate(molsys,box_shape='cubic', clearance='14.0 angstroms', water_model='TIP3P')

msm.build.is_solvated(molsys)

True

msm.get(molsys, n_waters=True)