In progress. The idea is to visually compare the stability of different numerical integration methods that could be used for GPU based field flows
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Updated
Apr 16, 2023 - ShaderLab
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
Thylakoid membrane force field parameters and coordinates
Tactic MMIC for force field parameter assignment with gmx
ab Initio Neural Network Interatomic Engine
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).
Force field conversion utility: Tinker, LAMMPS and Antechamber parameters to OpenMM XML
Analytical Hessian Fitting schemes for parameterization.
scripts to interface TorchANI to Gaussian package
Parametrize a LAMMPS data file with a CHARMM force field
A Molecular Forcefield for Thiocyanate Anions in Water and at Interfaces
Webpage for RANN interatomic potential
A template repo for disseminating force fields with foyer
Modified Embedded Atom Method with Bond Order (MEAM-BO) implementation in LAMMPS
Computational Chemistry Data Management Library for Machine Learning Force Field Development
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