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isayev / ASE_ANI

ANI-1 neural net potential with python interface (ASE)
MIT License
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Inclusion of Point Charge #40

Closed ThorrenKirschbaum closed 1 year ago

ThorrenKirschbaum commented 1 year ago

Dear ANI Team,

is it possbile to run a simulation with the ANI FF and include an additional (classical) point charge in the simulation? If yes, how would I do it?

Many thanks and best Thorren

isayev commented 1 year ago

Dear @ThorrenKirschbaum unfortunately this functionality is not available. However, https://github.com/aiqm/torchani has plugins for LAMMPS, OpenMM, and AMBER.