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Currently we can run simulations using OpenMM with or without ASE (OpenMMSimulation and ASEOpenMMSimulation, respectively), but we don't have a corresponding ASESimulation class for running simulation…
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**Description**
I'm trying to create an Interchange object from an OpenMM system that contains TIP4P water and got this Error: `UnsupportedImportError: A particle is a virtual site, which is not yet …
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Very nice plugin! Would you be interested in exposing it through [OpenMM-ML](https://github.com/openmm/openmm-ml)? It provides a standard interface for creating simulations with ML potentials. You …
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**Expectation**
The atom indices of an OpenMM Topology match those of its associated System, this includes virtual sites.
**Current status**
Creating an OpenMM Topology with virtual sites put…
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Some MLFF models expose properties other than the forces and energies. For example, [CHGnet](https://www.nature.com/articles/s42256-023-00716-3) also predicts the magnitude of the magnetic moment. Is …
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**Description**
User case:
I construct an Interchange object from a Topology with two or more ismorphic Molecules with different partial charges.
In this case the first Molecule has am1bcc char…
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Would someone please tell me if OpenMM can do something called Gaussian accelerated molecular dynamics? If yes, is this particularly difficult to set up/do? I am totally new to OpenMM so I'd like to…
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Hitting this issue in CI:
```
FAILED openmmtools/tests/test_testsystems.py::test_properties_all_testsystems - TypeError: Could not parse Amber ASCII restart file /home/runner/micromamba/envs/openm…
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Hi everyone,
For the last month I’ve been experiencing random, periodic freezes/crashes of my computer while running OpenMM. It can occur anywhere from 1 hour to 24 hours after initiating the simul…
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Hi,
I am trying to repeat this tutorial: https://github.com/MobleyLab/drug-computing/blob/f38a4148e9e70238c88fc8110d95b34688f02838/uci-pharmsci/lectures/SMIRNOFF_simulations/mixture_simulations.ipynb…