Ecosyste.ms: Repos
An open API service providing repository metadata for many open source software ecosystems.
GitHub topics: force-field
MolSSI/mmic_ffpa_gmx
Tactic MMIC for force field parameter assignment with gmx
Language: Python - Size: 83 KB - Last synced: 11 days ago - Pushed: almost 3 years ago - Stars: 0 - Forks: 0
aiqm/torchani
Accurate Neural Network Potential on PyTorch
Language: Python - Size: 74.1 MB - Last synced: 9 days ago - Pushed: 2 months ago - Stars: 432 - Forks: 120
popelier-group/ichor
Computational Chemistry Data Management Library for Machine Learning Force Field Development
Language: Python - Size: 86.4 MB - Last synced: 15 days ago - Pushed: 16 days ago - Stars: 4 - Forks: 1
grimme-lab/xtb
Semiempirical Extended Tight-Binding Program Package
Language: Fortran - Size: 4.97 MB - Last synced: 17 days ago - Pushed: 17 days ago - Stars: 527 - Forks: 133
openforcefield/openff-evaluator
A physical property evaluation toolkit from the Open Forcefield Consortium.
Language: Python - Size: 4.31 MB - Last synced: 24 days ago - Pushed: 25 days ago - Stars: 50 - Forks: 18
jparkhill/TensorMol
Tensorflow + Molecules = TensorMol
Language: Python - Size: 102 MB - Last synced: 24 days ago - Pushed: over 3 years ago - Stars: 269 - Forks: 74
psipred/cgdms
Differentiable molecular simulation of proteins with a coarse-grained potential
Language: Python - Size: 47.9 MB - Last synced: 16 days ago - Pushed: over 2 years ago - Stars: 52 - Forks: 4
mosdef-hub/foyer
A package for atom-typing as well as applying and disseminating forcefields
Language: Python - Size: 31.5 MB - Last synced: about 2 months ago - Pushed: about 2 months ago - Stars: 113 - Forks: 73
openforcefield/openff-fragmenter
Fragment molecules for quantum mechanics torsion scans
Language: Python - Size: 828 KB - Last synced: about 2 months ago - Pushed: about 2 months ago - Stars: 42 - Forks: 13
materialsvirtuallab/snap 📦
Repository for spectral neighbor analysis potential (SNAP) model development.
Language: AMPL - Size: 25.2 MB - Last synced: about 2 months ago - Pushed: almost 4 years ago - Stars: 35 - Forks: 18
isayev/ASE_ANI
ANI-1 neural net potential with python interface (ASE)
Language: Python - Size: 226 MB - Last synced: about 2 months ago - Pushed: 3 months ago - Stars: 217 - Forks: 60
mosdef-hub/msibi
A package for managing pair-potential derivation using MultiState Iterative Boltzmann Inversion (MS-IBI)
Language: Python - Size: 25.4 MB - Last synced: 2 months ago - Pushed: over 2 years ago - Stars: 10 - Forks: 12
paduagroup/fftool
Tool to build force field input files for molecular simulation
Language: Python - Size: 688 KB - Last synced: 2 months ago - Pushed: 3 months ago - Stars: 125 - Forks: 55
TheChenGroup/ferminet-force
Calculating Force in FermiNet
Language: Python - Size: 79.1 KB - Last synced: about 2 months ago - Pushed: about 2 months ago - Stars: 0 - Forks: 0
evenmn/generate-parameter-files
Python repository for generating molecular potential files for LAMMPS.
Language: Python - Size: 2.66 MB - Last synced: about 1 month ago - Pushed: about 1 month ago - Stars: 5 - Forks: 5
orlandoacevedo/GAML
Genetic Algorithm Machine Learning (GAML) software package for automated force field parameterization.
Language: Python - Size: 1.59 MB - Last synced: 11 days ago - Pushed: almost 3 years ago - Stars: 14 - Forks: 5
paduagroup/clandp
Force field for ionic liquids
Size: 1.56 MB - Last synced: 2 months ago - Pushed: 3 months ago - Stars: 50 - Forks: 32
paduagroup/clandpol
Polarisable force field for ionic liquids
Language: Python - Size: 271 KB - Last synced: about 2 months ago - Pushed: about 2 months ago - Stars: 8 - Forks: 13
leelasd/ligpargen 📦
A repository for tutorials and FAQ's about LigParGen
Language: Python - Size: 7.51 MB - Last synced: 3 months ago - Pushed: almost 6 years ago - Stars: 20 - Forks: 17
knupel/Force_Field
Force : Research about vector field, warping and steering vehicle on Processing
Language: Processing - Size: 46.8 MB - Last synced: about 2 months ago - Pushed: almost 5 years ago - Stars: 8 - Forks: 0
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.
Size: 7.28 MB - Last synced: 3 months ago - Pushed: almost 6 years ago - Stars: 31 - Forks: 7
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.
Language: Python - Size: 3.49 MB - Last synced: 3 months ago - Pushed: 3 months ago - Stars: 13 - Forks: 2
nslaba/Unity--GPU-particle-flow-field-visualization
In progress. The idea is to visually compare the stability of different numerical integration methods that could be used for GPU based field flows
Language: ShaderLab - Size: 1.29 MB - Last synced: 4 months ago - Pushed: about 1 year ago - Stars: 0 - Forks: 0
grimme-lab/xtbiff
General Intermolecular Force Field based on Tight-Binding Quantum Chemical Calculations
Size: 7.81 KB - Last synced: 2 months ago - Pushed: over 2 years ago - Stars: 8 - Forks: 1
leelasd/LigParGen-CommandFiles
Command files needed to install LigParGen locally
Size: 7.81 KB - Last synced: 3 months ago - Pushed: over 6 years ago - Stars: 12 - Forks: 2
ruixingw/parmhess
Analytical Hessian Fitting schemes for parameterization.
Language: Python - Size: 1.37 MB - Last synced: 7 months ago - Pushed: about 6 years ago - Stars: 2 - Forks: 1
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.
Language: Rich Text Format - Size: 60.6 MB - Last synced: 7 months ago - Pushed: over 4 years ago - Stars: 17 - Forks: 5
frydaddy07/STICS-Portfolio
A portfolio of the work done during COMP 260 during S17 at Wesleyan University
Language: Python - Size: 7.81 KB - Last synced: 8 months ago - Pushed: about 7 years ago - Stars: 1 - Forks: 0
orlandoacevedo/IL
Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
Size: 4.7 MB - Last synced: 7 months ago - Pushed: 12 months ago - Stars: 40 - Forks: 23
BALL-Project/ball
The Biochemical Algorithms Library
Language: C++ - Size: 152 MB - Last synced: 7 months ago - Pushed: about 2 years ago - Stars: 69 - Forks: 31
locuoco/molecular_dynamics
A 3D interactive program for molecular dynamics
Language: C++ - Size: 18.6 MB - Last synced: 9 months ago - Pushed: 9 months ago - Stars: 5 - Forks: 1
choderalab/torsionfit
Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.
Language: Rich Text Format - Size: 256 MB - Last synced: about 2 months ago - Pushed: over 2 years ago - Stars: 19 - Forks: 5
Mehrdad93/Force-field-dihedral-coefficients-fitting
Finding unknown FF parameters using linear regression with cosine basis functions
Language: Python - Size: 146 KB - Last synced: 10 months ago - Pushed: over 4 years ago - Stars: 0 - Forks: 0
mretegan/thylakoid
Thylakoid membrane force field parameters and coordinates
Size: 1.62 MB - Last synced: 10 months ago - Pushed: over 6 years ago - Stars: 0 - Forks: 1
mrat1618/ff-conversion-openmm
Force field conversion utility: Tinker, LAMMPS and Antechamber parameters to OpenMM XML
Language: Python - Size: 7.81 KB - Last synced: 11 months ago - Pushed: over 3 years ago - Stars: 0 - Forks: 0
orlandoacevedo/DES
Deep eutectic solvent force field parameters (OPLS-DES)
Size: 5.02 MB - Last synced: about 1 year ago - Pushed: almost 2 years ago - Stars: 9 - Forks: 1
ranndip/project_page
Webpage for RANN interatomic potential
Size: 1.19 MB - Last synced: over 1 year ago - Pushed: over 2 years ago - Stars: 3 - Forks: 2
hokru/BrnoFF
Brno Force Field program - alpha version
Language: Fortran - Size: 2.37 MB - Last synced: about 1 year ago - Pushed: over 2 years ago - Stars: 0 - Forks: 0
mesonepigreco/MINNIE
ab Initio Neural Network Interatomic Engine
Language: C++ - Size: 1.35 MB - Last synced: about 1 year ago - Pushed: about 2 years ago - Stars: 0 - Forks: 0
smutao/torchANI2Gaussian
scripts to interface TorchANI to Gaussian package
Language: Python - Size: 16.6 KB - Last synced: about 1 year ago - Pushed: almost 3 years ago - Stars: 1 - Forks: 2
mlund/SI-thiocyanate
A Molecular Forcefield for Thiocyanate Anions in Water and at Interfaces
Language: HTML - Size: 81.8 MB - Last synced: about 1 year ago - Pushed: about 3 years ago - Stars: 1 - Forks: 1
mosdef-hub/forcefield_template
A template repo for disseminating force fields with foyer
Language: Python - Size: 14.6 KB - Last synced: 2 months ago - Pushed: almost 7 years ago - Stars: 5 - Forks: 9
sungkwang/MEAM-BO
Modified Embedded Atom Method with Bond Order (MEAM-BO) implementation in LAMMPS
Language: C++ - Size: 163 KB - Last synced: about 1 year ago - Pushed: over 4 years ago - Stars: 1 - Forks: 0
stephanmg/topo-ff
Parametrize a LAMMPS data file with a CHARMM force field
Language: Perl - Size: 34.2 KB - Last synced: 7 months ago - Pushed: about 8 years ago - Stars: 3 - Forks: 1
zaheeraws/angular-integer-input
Directive that makes the inputs with `integer` to be available as integer in the model.
Size: 1.95 KB - Last synced: 24 days ago - Pushed: about 7 years ago - Stars: 0 - Forks: 0
