%load_ext autoreload
%autoreload 2

import molsysmt as msm

Angles from vectors#

molsys = msm.convert(msm.demo['Met-enkephalin']['vacuum.msmpk'])

molsys_cub = msm.build.solvate(molsys, box_shape='cubic', clearance='14.0 angstroms', engine='PDBFixer')
molsys_oct = msm.build.solvate(molsys, box_shape='truncated octahedral',  clearance='14.0 angstroms', engine='PDBFixer')
molsys_dod = msm.build.solvate(molsys, box_shape='rhombic dodecahedral', clearance='14.0 angstroms', engine='PDBFixer')

box = msm.get(molsys_cub, element='system', box=True)
msm.pbc.box_volume_from_box(box)

Magnitude	[30.47658087225599]
Units	nanometer³

box = msm.get(molsys_oct, element='system', box=True)
msm.pbc.box_volume_from_box(box)

Magnitude	[23.460882894101864]
Units	nanometer³

box = msm.get(molsys_dod, element='system', box=True)
msm.pbc.box_volume_from_box(box)

Magnitude	[21.550197002152434]
Units	nanometer³