roitberg-group/torchani-amber

Interface enabling use of ANI-style, and other NN-IPs in the Amber molecular dynamics software suite. Works with both Amber engines, sander and pmemd.

语言：Fortran · GitHub 星标：18 · Fork：3

话题：amber · ambertools · atomistic-simulations · energy-prediction · force-fields · machine-learning · molecular-dynamics · neural-network-potentials

在 GitHub 上查看原仓库