In progress. The idea is to visually compare the stability of different numerical integration methods that could be used for GPU based field flows

Calculating Force in FermiNet

WD24 dataset is a water dimer dataset consisting of 100,000 geometries generated without molecular dynamics simulations. The dataset intends to uniformly sample the water dimer configuration space.

ab Initio Neural Network Interatomic Engine

Thylakoid membrane force field parameters and coordinates

Tactic MMIC for force field parameter assignment with gmx

Finding unknown FF parameters using linear regression with cosine basis functions

Directive that makes the inputs with `integer` to be available as integer in the model.

Brno Force Field program - alpha version

A portfolio of the work done during COMP 260 during S17 at Wesleyan University

The simulated annealing algorithm that minimizes a cost function, which indicates the degree of matching between the force field (FF) and density-functional theory (DFT).

Build once, run everywhere.

Force field conversion utility: Tinker, LAMMPS and Antechamber parameters to OpenMM XML

scripts to interface TorchANI to Gaussian package

Analytical Hessian Fitting schemes for parameterization.

Parametrize a LAMMPS data file with a CHARMM force field

Webpage for RANN interatomic potential

A Molecular Forcefield for Thiocyanate Anions in Water and at Interfaces

Modified Embedded Atom Method with Bond Order (MEAM-BO) implementation in LAMMPS

A template repo for disseminating force fields with foyer