A physical property evaluation toolkit from the Open Forcefield Consortium.
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Updated
Oct 4, 2024 - Python
A physical property evaluation toolkit from the Open Forcefield Consortium.
Fragment molecules for quantum mechanics torsion scans
A package for atom-typing as well as applying and disseminating forcefields
Calculating Force in FermiNet
Semiempirical Extended Tight-Binding Program Package
Computational Chemistry Data Management Library for Machine Learning Force Field Development
A package for managing pair-potential derivation using MultiState Iterative Boltzmann Inversion (MS-IBI)
Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
Polarisable force field for ionic liquids
Force field for ionic liquids
Accurate Neural Network Potential on PyTorch
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.
Python repository for generating molecular potential files for LAMMPS.
ANI-1 neural net potential with python interface (ASE)
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
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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