force-field
There are 50 repositories under force-field topic.
grimme-lab/xtb
Semiempirical Extended Tight-Binding Program Package
aiqm/torchani
Accurate Neural Network Potential on PyTorch
jparkhill/TensorMol
Tensorflow + Molecules = TensorMol
isayev/ASE_ANI
ANI-1 neural net potential with python interface (ASE)
paduagroup/fftool
Tool to build force field input files for molecular simulation
mosdef-hub/foyer
A package for atom-typing as well as applying and disseminating forcefields
BALL-Project/ball
The Biochemical Algorithms Library
paduagroup/clandp
Force field for ionic liquids
orlandoacevedo/IL
Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
openforcefield/openff-evaluator
A physical property evaluation toolkit from the Open Forcefield Consortium.
psipred/cgdms
Differentiable molecular simulation of proteins with a coarse-grained potential
openforcefield/openff-fragmenter
Fragment molecules for quantum mechanics torsion scans
materialsvirtuallab/snap
Repository for spectral neighbor analysis potential (SNAP) model development.
leelasd/OPLSAA-DB
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.
leelasd/ligpargen
A repository for tutorials and FAQ's about LigParGen
bio-phys/cnt-gaff
Build atomistic structures of carbon nanotubes with the possibility to add functional groups (OH, COOH, COO-) and assigns generalized Amber (GAFF) parameters to them.
choderalab/torsionfit
Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.
zaman13/Brownian-dynamics-in-a-time-varying-force-field
A python code to calculate the Brownian motion of colloidal particles in a time varying force field.
popelier-group/ichor
Computational Chemistry Data Management Library for Machine Learning Force Field Development
paduagroup/clandpol
Polarisable force field for ionic liquids
leelasd/LigParGen-CommandFiles
Command files needed to install LigParGen locally
orlandoacevedo/GAML
Genetic Algorithm Machine Learning (GAML) software package for automated force field parameterization.
mosdef-hub/msibi
A package for managing pair-potential derivation using MultiState Iterative Boltzmann Inversion (MS-IBI)
orlandoacevedo/DES
Deep eutectic solvent force field parameters (OPLS-DES)
grimme-lab/xtbiff
General Intermolecular Force Field based on Tight-Binding Quantum Chemical Calculations
knupel/Force_Field
Force : Research about vector field, warping and steering vehicle on Processing
locuoco/molecular_dynamics
A 3D interactive program for molecular dynamics
evenmn/generate-parameter-files
Python repository for generating molecular potential files for LAMMPS.
mosdef-hub/forcefield_template
A template repo for disseminating force fields with foyer
sungkwang/MEAM-BO
Modified Embedded Atom Method with Bond Order (MEAM-BO) implementation in LAMMPS
CNMengHan/PyphysicsBall
An interactive physics sandbox built with Pygame, featuring realistic ball physics with gravity, collision, and special effects.
mlund/SI-thiocyanate
A Molecular Forcefield for Thiocyanate Anions in Water and at Interfaces
mrat1618/ff-conversion-openmm
Force field conversion utility: Tinker, LAMMPS and Antechamber parameters to OpenMM XML
ranndip/project_page
Webpage for RANN interatomic potential
stephanmg/topo-ff
Parametrize a LAMMPS data file with a CHARMM force field
smutao/torchANI2Gaussian
scripts to interface TorchANI to Gaussian package