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UCL-CCS / TIES

Topology Superimposition based on joint graph traversal
MIT License
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TIES with OpenMM #328

Open Oulfin opened 1 year ago

Oulfin commented 1 year ago

Hi,

Is it possible to use another force field for small molecules like OpenFF? or is it hard to try to implement that?

Is it use Single or Dual topology for the openMM option? Is it possible to choose between single or dual or that is just for Charmm?

Thanks!

bieniekmateusz commented 1 year ago

Hi @Oulfin , it would not be difficult to implement and I hope to start working on it soon.

@adw62 I imagine it is just dual topology atm that mirrors our NAMD setup?

adw62 commented 1 year ago

Yes I wrote the OpenMM part just to use dual topology and copy NAMD as close as possible. For single topology with OpenMM I'd use perses I think.

bieniekmateusz commented 1 year ago

Please note that perses was also rewritten by Open Force field community as OpenFreeEnergy (https://openfree.energy/). Perses requires OpenEye which was not supported on PowerPC CPUs last year.