Inclusion of Point Charge
ThorrenKirschbaum opened this issue · 1 comments
ThorrenKirschbaum commented
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
Dear @ThorrenKirschbaum unfortunately this functionality is not available. However, https://github.com/aiqm/torchani has plugins for LAMMPS, OpenMM, and AMBER.