autosurf-pes

There are 0 repository under autosurf-pes topic.

• autosurf / AUTOSURF-v1.3

  AUTOSURF is a powerful software designed to robustly compute electronic energies and incorporate them into a global potential energy surface (PES). The code completely automates all of the steps and procedures that go into fitting various classes of PESs, being well-suited for treating systems with highly-anisotropic interactions.

  potential-energy-surfacesphysical-chemistrymolecular-dynamics-simulationvan-der-waals-systemschemical-physicspesmolprogaussianautosurf-pes
  Language:Fortran 5