isayev/ASE_ANI

Inclusion of Point Charge

ThorrenKirschbaum opened this issue · 1 comments

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

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