PackagesNotFoundError: The following packages are missing from the target environment: - cudatoolkit=12.2

[emilioangelina]

Aparently, cudatoolkit has been recently updated to a newer version 12.2 at colab and this generated conflcts when trying to install packages like openmm and ambertools with conda.

When I execute the following cell in colab:

!conda install openmmforcefields -c conda-forge -y
!conda install -c conda-forge ambertools -y
!conda install -c conda-forge parmed -y

I throws the following error:

PackagesNotFoundError: The following packages are missing from the target environment:

• cudatoolkit=12.2

ModuleNotFoundError Traceback (most recent call last)
in <cell line: 12>()
10
11 #load dependencies
---> 12 from openmm import app, unit
13 from openmm.app import HBonds, NoCutoff, PDBFile
14 from openff.toolkit.topology import Molecule, Topology

ModuleNotFoundError: No module named 'openmm'

[kimjc95]

Try this and let me know if this resolves the issue.

[emilioangelina]

It worked!!, thanks a lot

[jaimergp]

Thanks for the report! Closing as duplicate. See comment in #60 (comment) for a potential solution!