Semiempirical Extended Tight-Binding Program Package
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Updated
Jun 11, 2024 - Fortran
Semiempirical Extended Tight-Binding Program Package
Accurate Neural Network Potential on PyTorch
Tensorflow + Molecules = TensorMol
ANI-1 neural net potential with python interface (ASE)
Tool to build force field input files for molecular simulation
A package for atom-typing as well as applying and disseminating forcefields
The Biochemical Algorithms Library
Force field for ionic liquids
Differentiable molecular simulation of proteins with a coarse-grained potential
A physical property evaluation toolkit from the Open Forcefield Consortium.
Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
Fragment molecules for quantum mechanics torsion scans
Repository for spectral neighbor analysis potential (SNAP) model development.
Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Gromacs, NAMD, CHARMM, LAMMPS, TINKER, CNS/X-PLOR, Q, DESMOND, BOSS and MCPRO.
A repository for tutorials and FAQ's about LigParGen
Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.
Build atomistic structures of carbon nanotubes with the possibility to add functional groups (OH, COOH, COO-) and assigns generalized Amber (GAFF) parameters to them.
Genetic Algorithm Machine Learning (GAML) software package for automated force field parameterization.
A python code to calculate the Brownian motion of colloidal particles in a time varying force field.
Command files needed to install LigParGen locally
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