force-field

There are 4 repositories under force-field topic.

xtb
grimme-lab / xtb
Semiempirical Extended Tight-Binding Program Package
atomistic-simulations computational-chemistry force-field quantum-chemistry tight-binding
Language:Fortran 531
torchani
aiqm / torchani
Accurate Neural Network Potential on PyTorch
deep-learning force-field molecular-simulation neural-network quantum-chemistry quantum-mechanics
Language:Python 432
jparkhill / TensorMol
Tensorflow + Molecules = TensorMol
tensorflow molecules neural-network chemistry molecular-dynamics molecular-simulation simulation force-field monte-carlo meta-dynamics machine-learning
Language:Python 270
isayev / ASE_ANI
ANI-1 neural net potential with python interface (ASE)
cheminformatics chemistry deep-learning force-field neural-network schrodinger-equation
Language:Python 217
paduagroup / fftool
Tool to build force field input files for molecular simulation
molecular-dynamics force-field lammps packmol
Language:Python 127
mosdef-hub / foyer
A package for atom-typing as well as applying and disseminating forcefields
molecular-dynamics molecular-simulation force-field python atom-typing foyer disseminating-forcefields
Language:Python 115
BALL-Project / ball
The Biochemical Algorithms Library
c-plus-plus structural-biology chemoinformatics force-field computational-biology drug-design
Language:C++ 72
paduagroup / clandp
Force field for ionic liquids
force-field ionic-liquids molecular-dynamics fftool
52
psipred / cgdms
Differentiable molecular simulation of proteins with a coarse-grained potential
protein potential force-field coarse-grained automatic-differentiation
Language:Python 52
openforcefield / openff-evaluator
A physical property evaluation toolkit from the Open Forcefield Consortium.
assessment force-field forcefield openforcefield openmm physical-properties thermoml validation
Language:Python 50
orlandoacevedo / IL
Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
force-field chemistry ionic-liquid
49
openforcefield / openff-fragmenter
Fragment molecules for quantum mechanics torsion scans
force-field forcefield forcefield-parameterization nsf-grant-che-1738979
Language:Python 42
materialsvirtuallab / snap
Repository for spectral neighbor analysis potential (SNAP) model development.
materials-science machine-learning force-field
Language:AMPL 35
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.
molecular-dynamics molecular-simulation force-field opls-aa lammps gromacs namd charmm tinker openmm thermodynamics
31
leelasd / ligpargen
A repository for tutorials and FAQ's about LigParGen
ligpargen-server opls-aa molecular-dynamics-simulation force-field
Language:Python 20
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.
molecular-dynamics carbon-nanotubes gaff amber force-field
Language:Rich Text Format 19
choderalab / torsionfit
Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.
bayesian-inference nsf-grant-che-1738979 forcefield torsions force-field forcefield-parameterization uncertainty-quantification
Language:Rich Text Format 19
orlandoacevedo / GAML
Genetic Algorithm Machine Learning (GAML) software package for automated force field parameterization.
force-field chemistry solvent machine-learning
Language:Python 14
leelasd / LigParGen-CommandFiles
Command files needed to install LigParGen locally
ligpargen-server boss molecular-dynamics-simulation force-field opls-aa
13
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.
brownian-motion brownian-dynamics langevin-dynamics langevin langevin-equations dielectrophoresis langevin-equation optical-trap trapping force-field colloidal-particle nano-particles lab-on-a-chip electrophoresis microfluidics physics-engine simulation
Language:Python 13
orlandoacevedo / DES
Deep eutectic solvent force field parameters (OPLS-DES)
force-field chemistry
11
mosdef-hub / msibi
A package for managing pair-potential derivation using MultiState Iterative Boltzmann Inversion (MS-IBI)
molecular-dynamics python molecular-simulation force-field
Language:Python 10
grimme-lab / xtbiff
General Intermolecular Force Field based on Tight-Binding Quantum Chemical Calculations
computational-chemistry force-field quantum-chemistry
9
knupel / Force_Field
Force : Research about vector field, warping and steering vehicle on Processing
fluid force-field gravity-field magnetic-field processing shader vector-field warp-image warping
Language:Processing 8
paduagroup / clandpol
Polarisable force field for ionic liquids
force-field molecular-dynamics drude-induced-dipoles ionic-liquids
Language:Python 8
locuoco / molecular_dynamics
A 3D interactive program for molecular dynamics
ewald-summation force-field graphics-programming nose-hoover opengl physics-simulation pppm simulation thread-pool lennard-jones molecular-dynamics molecular-dynamics-simulation
Language:C++ 7
evenmn / generate-parameter-files
Python repository for generating molecular potential files for LAMMPS.
silica lammps water force-field
Language:Python 5
mosdef-hub / forcefield_template
A template repo for disseminating force fields with foyer
molecular-dynamics molecular-simulation force-field
Language:Python 5
sungkwang / MEAM-BO
Modified Embedded Atom Method with Bond Order (MEAM-BO) implementation in LAMMPS
lammps interatomic-potentials force-field molecular-dynamics simulation
Language:C++ 5
popelier-group / ichor
Computational Chemistry Data Management Library for Machine Learning Force Field Development
computational-chemistry data-management force-field high-performance-computing machine-learning
Language:Python 4
mlund / SI-thiocyanate
A Molecular Forcefield for Thiocyanate Anions in Water and at Interfaces
molecular-dynamics statistical-mechanics molecular-simulation force-field chemistry reproducible-science
Language:HTML 3
ranndip / project_page
Webpage for RANN interatomic potential
interatomic-potentials force-field machine-learning
3
stephanmg / topo-ff
Parametrize a LAMMPS data file with a CHARMM force field
lammps charmm force-field tcl
Language:Perl 3
ruixingw / parmhess
Analytical Hessian Fitting schemes for parameterization.
force-field parameterization computational-chemistry
Language:Python 2
smutao / torchANI2Gaussian
scripts to interface TorchANI to Gaussian package
deep-learning force-field quantum-chemistry
Language:Python 2
arn-all / milady-docker
Build once, run everywhere.
docker force-field machine-learning
Language:Dockerfile 1