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No module named 'simtk.openmm.app.internal'

Open LoveFishoO opened this issue 3 years ago • 1 comments

Change the simtk.openmm to openmm Because new version openmm can not use simtk

LoveFishoO avatar Mar 28 '22 03:03 LoveFishoO

The previous comment may not specific enough. Therefore, now I am going to specific about how to solve this problem, if we use OpenMM==7.7.0.

alphafold/alphafold/relax/utils.py

import io
from alphafold.common import residue_constants
from Bio import PDB
import numpy as np
from simtk.openmm import app as openmm_app  -->  from openmm import app as openmm_app
from simtk.openmm.app.internal.pdbstructure import PdbStructure  -->  from openmm.app.internal.pdbstructure import PdbStructure

alphafold/alphafold/relax/amber_minimize.py

import io
import time
from typing import Collection, Optional, Sequence

from absl import logging
from alphafold.common import protein
from alphafold.common import residue_constants
from alphafold.model import folding
from alphafold.relax import cleanup
from alphafold.relax import utils
import ml_collections
import numpy as np
from simtk import openmm  -->  import openmm
from simtk import unit  -->  from openmm import unit
from simtk.openmm import app as openmm_app  -->  from openmm import app as openmm_app
from simtk.openmm.app.internal.pdbstructure import PdbStructure  -->  from openmm.app.internal.pdbstructure import PdbStructure

LoveFishoO avatar Nov 16 '22 01:11 LoveFishoO

Fixed in https://github.com/google-deepmind/alphafold/commit/955737f12cc4b27398fe2369417fc2cc79815eb6

Augustin-Zidek avatar Oct 24 '23 10:10 Augustin-Zidek