Topic: force-field Goto Github
Some thing interesting about force-field
Some thing interesting about force-field
force-field,Accurate Neural Network Potential on PyTorch
Organization: aiqm
Home Page: https://aiqm.github.io/torchani/
force-field,Build once, run everywhere.
User: arn-all
Home Page: https://hub.docker.com/r/aallera/milady
force-field,The Biochemical Algorithms Library
Organization: ball-project
force-field,Build atomistic structures of carbon nanotubes with the possibility to add functional groups (OH, COOH, COO-) and assigns generalized Amber (GAFF) parameters to them.
Organization: bio-phys
force-field,Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.
Organization: choderalab
Home Page: http://openforcefield.org
force-field,Python repository for generating molecular potential files for LAMMPS.
User: evenmn
force-field,A portfolio of the work done during COMP 260 during S17 at Wesleyan University
User: frydaddy07
force-field,Semiempirical Extended Tight-Binding Program Package
Organization: grimme-lab
Home Page: https://xtb-docs.readthedocs.io/
force-field,General Intermolecular Force Field based on Tight-Binding Quantum Chemical Calculations
Organization: grimme-lab
force-field,Brno Force Field program - alpha version
User: hokru
force-field,ANI-1 neural net potential with python interface (ASE)
User: isayev
force-field,Tensorflow + Molecules = TensorMol
User: jparkhill
Home Page: http://blogs.nd.edu/parkhillgroup
force-field,The simulated annealing algorithm that minimizes a cost function, which indicates the degree of matching between the force field (FF) and density-functional theory (DFT).
User: kevinshliu
force-field,Force : Research about vector field, warping and steering vehicle on Processing
User: knupel
force-field,A repository for tutorials and FAQ's about LigParGen
User: leelasd
Home Page: http://traken.chem.yale.edu/ligpargen/
force-field,Command files needed to install LigParGen locally
User: leelasd
Home Page: http://traken.chem.yale.edu/ligpargen/
force-field,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.
User: leelasd
Home Page: http://traken.chem.yale.edu/ligpargen/
force-field,A 3D interactive program for molecular dynamics
User: locuoco
force-field,Repository for spectral neighbor analysis potential (SNAP) model development.
Organization: materialsvirtuallab
force-field,Finding unknown FF parameters using linear regression with cosine basis functions
User: mehrdad93
force-field,ab Initio Neural Network Interatomic Engine
User: mesonepigreco
force-field,A Molecular Forcefield for Thiocyanate Anions in Water and at Interfaces
User: mlund
Home Page: http://dx.doi.org/10.1021/acs.jpcb.8b02303
force-field,Tactic MMIC for force field parameter assignment with gmx
Organization: molssi
force-field,A template repo for disseminating force fields with foyer
Organization: mosdef-hub
Home Page: https://github.com/mosdef-hub/foyer
force-field,A package for atom-typing as well as applying and disseminating forcefields
Organization: mosdef-hub
Home Page: https://foyer.mosdef.org
force-field,A package for managing pair-potential derivation using MultiState Iterative Boltzmann Inversion (MS-IBI)
Organization: mosdef-hub
force-field,Force field conversion utility: Tinker, LAMMPS and Antechamber parameters to OpenMM XML
User: mrat1618
force-field,In progress. The idea is to visually compare the stability of different numerical integration methods that could be used for GPU based field flows
User: nslaba
force-field,A physical property evaluation toolkit from the Open Forcefield Consortium.
Organization: openforcefield
Home Page: https://docs.openforcefield.org/projects/evaluator
force-field,Fragment molecules for quantum mechanics torsion scans
Organization: openforcefield
Home Page: https://fragmenter.readthedocs.io/en/latest/
force-field,Deep eutectic solvent force field parameters (OPLS-DES)
User: orlandoacevedo
force-field,Genetic Algorithm Machine Learning (GAML) software package for automated force field parameterization.
User: orlandoacevedo
force-field,Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
User: orlandoacevedo
force-field,Force field for ionic liquids
Organization: paduagroup
force-field,Polarisable force field for ionic liquids
Organization: paduagroup
force-field,Tool to build force field input files for molecular simulation
Organization: paduagroup
force-field,Computational Chemistry Data Management Library for Machine Learning Force Field Development
Organization: popelier-group
Home Page: https://ichor.readthedocs.io/
force-field,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.
Organization: popelier-group
force-field,Differentiable molecular simulation of proteins with a coarse-grained potential
Organization: psipred
force-field,Webpage for RANN interatomic potential
User: ranndip
force-field,Analytical Hessian Fitting schemes for parameterization.
User: ruixingw
Home Page: http://parmhess.readthedocs.io.
force-field,scripts to interface TorchANI to Gaussian package
User: smutao
force-field,Modified Embedded Atom Method with Bond Order (MEAM-BO) implementation in LAMMPS
User: sungkwang
force-field,Calculating Force in FermiNet
Organization: thechengroup
Home Page: https://doi.org/10.1063/5.0112344
force-field,Directive that makes the inputs with `integer` to be available as integer in the model.
User: zaheeraws
force-field,A python code to calculate the Brownian motion of colloidal particles in a time varying force field.
User: zaman13
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