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Currently we have the [`get_components` functionality](https://github.com/OpenFreeEnergy/openfe/blob/2af8dcda2921ccfa131456bb291453ca3c487dbb/openfe/protocols/openmm_utils/system_validation.py#L139) …
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@peastman suggests we remove some extra constraint calls to speed up `LangevinIntegrator`:
cc: https://github.com/openmm/openmm/issues/2532#issuecomment-586650973
@maxentile : Would there be any…
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Hello, I've installed `taurenmd` via pip and I've tried to convert `.nc` trajectory to the `.dcd` format. I know, that `MDAnalysis` is capable of doing it natively, but when I try to do this with `tau…
vsheg updated
2 years ago
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The `ExampleForce` tests fail in the CUDA platform when executing the following line:
https://github.com/openmm/openmmexampleplugin/blob/6340817d2c53105c0cb8c862d83653b7ebc079db/platforms/common/sr…
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The OpenMM [User's Manual](http://docs.openmm.org/latest/userguide/index.html), [Python API docs](http://docs.openmm.org/latest/api-python/index.html), [C++ API docs](http://docs.openmm.org/latest/api…
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**Describe the bug**
There is always a 'segmentation fault' thrown after the simulation of 1lmb example in my local CPU platform. Although this seems harmless as we already finished the simulation, I…
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## Description
System is a box of 1000 hexadecanes.
```
from openforcefield.typing.engines.smirnoff import ForceField
from openforcefield.topology import Molecule, Topology
from simtk.openmm …
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@SimonBoothroyd : We're approaching a new release of OpenMM that would allow us to use the new [`openforcefields.generators.SystemGenerator`](https://github.com/openmm/openmmforcefields#automating-for…
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Hi, I wonder if there is a way to load the empirical potentials of metal systems (e.g. EAM from lammps or OpenKIM) in OpenMM?
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CMAPs are used in some biopolymer force fields but absent from the SMIRNOFF spec.
One detail that maybe should be specified is the order of the spline used to interpolate between gridpoints. There …