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The MechAFM is a separate code, that does not use the pyvafm at all.
It should not be here, and I think it has already its own repo.
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Most of ForceFields relying on FEM need to access the topology. In SOFA, the codes often access the topology through the context (which hides the user the dependency). As in the PR #973 the link to th…
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```
Hi,
Following-up on a recent thread regarding issue with cholesterol selection, I
think it'd be a good idea to have more control on the selection keywords used
by MDAnalysis.
One the one hand ha…
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...only in Molecule._configure and anything requiring the energy/forces being known.
Consider making ff a kwarg that defaults to None, and raise errors if a ff is not specified in the above scenarios…
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See:
https://forum.minetest.net/viewtopic.php?f=18&t=18533
sofar updated
6 years ago
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The Charmm forcefield includes elements for improper dihedrals (which are supported in OpenMM and ParmEd). Foyer needs to accept CustomTorsionForce elements also
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Hello,
I used Charmm-gui to insert a complex protein into a custom lipid membrane (POPE,POPG), and I ran the simulation in Gromacs (using the amber forcefields). Now, we need to move the system to th…
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- Support for single or multiple Brigs
- Configure how many brigs on the Simulator Config screen
- Brigs have power that can be split between individual brigs
- Brigs can turn on and off
- Brigs h…
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Is this proper torsion term malformed? Is it supposed to recognize a cyclopropane with an exocyclic atom?
https://github.com/openforcefield/openff-forcefields/blob/main/openforcefields/offxml/open…