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I have tried to install openmmplumed plugin V1 and V2 using conda. But both of them giving error "no module named openmmplumed". Does the installation require cmake compilation? My openmm version is …
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The mapping between potential handlers to OpenMM forces in `Interchange.to_openmm` is ... complex and nebulous. It's unavoidably complex with the current SMIRNOFF spec and requirements from downstream…
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@peastman @raimis : I was chatting with @dominicrufa and @jeherr today, and we're unclear on how we are supposed to use the new NNPOps conda package with openmm-ml. Can you give us an example of how w…
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Make a tutorial how to use OpenMM-PLUMED with a complete example. So the mistakes like in #48 are avoided.
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In order to have assurance that Open Force Field represents Amber parameters in the correct manner, energy evaluations of Amber-minimized structures will be carried out in Amber and OpenMM simulation …
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Looking at the source, I was wondering why the charges are assigned directly to the atom, from a `NonBondedForce` type in openMM. Since `sigma`, `epsilon` and `charge` are the properties of the atom_t…
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Now that hbond constraints are becoming an official part of the smirnoff99Frosst line of FFs (starting with [1.1.0](https://github.com/openforcefield/smirnoff99Frosst/pull/99)), I put together a quick…
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I have the following function to reset the virtual sites in a set of positions, and would like your tips on how to possibly optimize this. :)
```
def ResetVirtualSites(positions, system):
"""Give…
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Hello,
I'm trying to parameterize a fluorescent ligand in a protein using Espaloma template generator but I'm struggling to understand how to fix such an issue. It does not look self-explanatory an…
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Hi,
any chance for similar thing on Windows?
Thanks
Regards