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Dihedral terms (whether periodic or Ryckaert-Bellemans) are assigned such that those without wildcard characters are considered more specific than those containing wildcard characters, and are given p…
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Dear OpenMM Development Team,
Recently my laboratory, which is in a not-for-profit academic institution in Taiwan, was requested to provide some consulting/evaluation/modeling service for a pharm…
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Hi!
I've been setting up a few mutants to study the impact of a mutation in the context of a dimerization, and I have encountered a mutation case that appears to fail? It is an ILE->ASP mutation.
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I wonder if we could also support torch models used as `Integrator`s in OpenMM.
Perhaps something like this could work:
```python
import torch
class IntegratorModule(torch.nn.Module):
"""…
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Hi all - I'm new to developing OpenMM. I'm looking to implement a way of extracting/calculating electrostatic potentials/fields at specific atoms/positions using OpenMM. Preferably accessed through th…
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```
fatal runtime error: Rust cannot catch foreign exceptions
error: test failed, to rerun pass `-p nanover-rs --test frame`
```
This would be related to #2
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When I run 'docker build -f docker/Dockerfile -t alphafold . ', it has " ERROR: failed to solve: process "/bin/bash -o pipefail -c conda install -qy conda==4.13.0 && conda install -y -c conda-forg…
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I am attempting to do as the title says, but am facing a lot of issues with regards to the installation. Firstly is it possible to install the tinker-openmm plugin with 7.5.0 with a conda installed op…
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**Expectation**
1. Positions obtained from an interchange object should include all the particles in the system, including virtual sites.
2. Various API points for getting positions should all lea…