A physical property evaluation toolkit from the Open Forcefield Consortium.
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Updated
Jul 15, 2024 - Python
A physical property evaluation toolkit from the Open Forcefield Consortium.
A package for atom-typing as well as applying and disseminating forcefields
Computational Chemistry Data Management Library for Machine Learning Force Field Development
Fragment molecules for quantum mechanics torsion scans
Accurate Neural Network Potential on PyTorch
Semiempirical Extended Tight-Binding Program Package
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.
Polarisable force field for ionic liquids
Python repository for generating molecular potential files for LAMMPS.
Calculating Force in FermiNet
ANI-1 neural net potential with python interface (ASE)
Force field for ionic liquids
A python code to calculate the Brownian motion of colloidal particles in a time varying force field.
Tool to build force field input files for molecular simulation
A 3D interactive program for molecular dynamics
Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
In progress. The idea is to visually compare the stability of different numerical integration methods that could be used for GPU based field flows
The Biochemical Algorithms Library
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