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Hi,
this might be a naive question and also somewhat of a function of my inexperience, but:
I cant figure out how to load a ligand from a MOL file and than combine it with a PDB for the protein s…
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### Steps to reproduce the issue
```console
$ spack spec -I openmm %gcc@13.2.0 ~cuda
Input spec
--------------------------------
- openmm%gcc@13.2.0~cuda
Concretized
----------------------…
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### Package name
Openmm
### Package version
8.1.0 beta
### Package website
https://openmm.org/
### Package availability
1. Official website 2. Guthub
### Additional comments
This package has …
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Hi,
I am not sure if my question here is in right place or not, but I install via 'omnia' channel, so ...
install
``` bash
conda install -c omnia openmm --force
```
run
``` bash
python -c 'from si…
hainm updated
9 years ago
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Will there ever be a pypi package for the module ? If you are planning for that i can offer some help! Thanks!
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We're going to need to build OpenMM for Python 3.8 now that conda defaults to installing this when creating new environments.
I'm hoping we can tackle this as part of the conda-forge migration, sin…
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Hello,
Still problems in building the package 😔 Now the question is: does openmm-tensorflow require a specific version for the Python and the C API of TensorFlow? Which is the TF version that you u…
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**Describe the bug**
I am trying to create gromacs toppologies of lipid bilayers. However, using the function Interchange.from_smirnoff() fails when trying to make a topology for popc. This fails w…
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## Overview
I am trying to run a simple NPT simulation with multiple ligands from a single SDF file parameterised with GAFF but I am running into `ValueError`s for multiple definitions for an atom ty…
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Now that the HIP platform is in, I think we can start moving forward on the 8.2 release. There are a couple of open PRs I'd like to see if we can get finished up (#4633 and #4647) before creating the…