Model Chemistries: Behler-Parrinello with electrostatics Many Body Expansion Bonds in Molecules NN Atomwise Forces Inductive Charges Simulation Types: Optimizations Molecular Dynamics (NVE,NVT Nose-Hoover) Monte Carlo Open/Periodic Boundary Conditions Meta-Dynamics Infrared spectra by propagation Infrared spectra by Harmonic Approximation. Nudged Elastic Band Path integral simulations via interface with I-PI MD engine.
https://github.com/jparkhill/TensorMol
Behler-Parrinello with electrostatics, Many Body Expansion, Bonds in Molecules NN, Atomwise Forces, Inductive Charges,
Curator: laiwei.cool@gmail.com