forcefield

There are 0 repository under forcefield topic.

• openforcefield / openff-toolkit

  The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io

  molecular-dynamicsforce-fieldsopenmmamberchemical-environment-perceptionsmirnoff-force-fieldmolecular-mechanicsnsf-grant-che-1738979open-force-field-consortiumforcefieldforcefield-parameterization
  Language:Python 298

• openforcefield / openff-interchange

  A project (and object) for storing, manipulating, and converting molecular mechanics data.

  amberforcefieldgromacsinteroperabilitylammpsmolecular-simulationopenmm
  Language:Python 64

• openforcefield / openff-evaluator

  A physical property evaluation toolkit from the Open Forcefield Consortium.

  assessmentforce-fieldforcefieldopenforcefieldopenmmphysical-propertiesthermomlvalidation
  Language:Python 50

• openforcefield / openff-fragmenter

  Fragment molecules for quantum mechanics torsion scans

  nsf-grant-che-1738979forcefieldforce-fieldforcefield-parameterization
  Language:Python 42
• ParaMol

  JMorado / ParaMol

  A Package for Parametrization of Molecular Mechanics Force Fields

  parameterizationforcefield-parameterizationforcefieldambercharmm
  Language:Python 26

• openforcefield / cmiles

  Generate canonical molecule identifiers for quantum chemistry database

  cheminformaticsquantum-chemistryforcefieldforcefield-parameterizationdatabase
  Language:Jupyter Notebook 23

• choderalab / torsionfit

  Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.

  bayesian-inferencensf-grant-che-1738979forcefieldtorsionsforce-fieldforcefield-parameterizationuncertainty-quantification
  Language:Rich Text Format 19

• cabb99 / open3spn2

  An implementation of the 3SPN2 and 3SPN2.C coarse-grained DNA forcefields in OpenMM

  dnaforcefieldopenmm
  Language:Python 18

• nhanaz-pm-pl / BetterCancel

  BlockBreakEvent and BlockPlaceEvent is better when canceled!

  denyforcefieldphppluginpmmppocketminebettercancel
  Language:PHP 10

• nlesc-nano / auto-FOX

  A library for analyzing potential energy surfaces (PESs) and using the resulting PES descriptors for constructing forcefield parameters.

  quantum-mechanicssciencechemistrymolecular-mechanicsforcefield-parameterizationforcefieldpython
  Language:Python 7

• arvk / EZFF

  Python-based library for easy force-field fitting

  forcefieldforcefield-parameterizationgenetic-algorithmmolecular-dynamics
  Language:Python 5

• 4ndrecarvalho / SILVIA

  Modeling the synthesis of SILica materials VIA multiscale computer simulation. (implementation in MARTINI forcefield)

  dynamicsforcefieldgromacsmartinimolecularreativesilicasimulation
  Language:Python 4

• ajaymur91 / pucker-correction

  Classical force-field for peptides containing 4-fluorinated proline residues (or any canonical peptide). Includes a proline ring pucker correction

  forcefieldforcefield-parameterizationnon-canonicalpeptidesprolinering-puckering
  Language:Shell 4

• RNA-FRETools / fretlabel

  Nucleic acid labeling and all-atom MD simulations with explicit fluorophores

  simulationfretdynamicsdyefluorophoregromacsforcefieldlabeling
  Language:Python 4

• KatCodesMods / mffs

  MFFS is a mod for Minecraft that adds a modular forcefield system to the game. It is based on the 1.12.2 MFFS mod, but has been completely rewritten for the newer versions of Minecraft.

  forcefieldminecraftminecraft-modmodded-minecraft
  Language:Java 3

• aakognole / drude_prepper_analysis

  Analysis scripts for the CHARMM GUI Drude Prepper Paper

  molecular-dynamicsmolecular-dynamics-simulationforcefieldcharmm-guidrudedipole-momentmdanalysis
  Language:Rich Text Format 2

• vtlim / plot_potential

  Plot individual potential functions that comprise force fields. Ideal for presentations. Includes energy terms for bonds (harmonic), angles (harmonic), proper torsion (periodic cosine), improper torsion (harmonic), van der Waals (Lennard-Jones), electrostatics (Coulomb), and the Morse potential.

  computational-chemistrycosinecoulomb-interactionsenergy-functionsforcefieldharmoniclennard-jonesmatplotlibmolecular-dynamicsmolecular-modelingmolecular-simulationmorsepotentialpresentation-materialsvdw
  Language:Python 2

• Awallace3 / hrcl_jobs

  Use main thread to communicate with SQL database and run passed functions on worker threads.

  forcefieldhpc-applicationsquantum-chemistry
  Language:Python 1

• hansiu / modelo2-simpleMD

  First program for a class in molecular modelling (done in june 2016). Its an implementation of simple Molecular Dynamics for atoms with a possibility to choose from different algorithms (Verlet, VelocityVerlet, Leepfrog) and potentials (Lenard-Jones, SoftWall, min-barrier-bin).

  moleculardynamicssimplesimulationforcefieldverletleapfrogtrajectoryenergy
  Language:Python 1

• HPQC-LABS / betaFit

  computational-chemistrycomputational-physicscurve-fittingdiatomic-moleculesenergyfittingforcefieldforcefield-parameterizationleast-square-regressionleast-squaresmachine-learningmathematicsmolecular-dynamicspotentialquantumquantum-chemistryquantum-mechanicsspectroscopystatistical-analysisstatistics
  Language:Roff 1

• chrisiacovella / OPLSaa_perfluoroalkanes

  OPLS parameters for perfluoroalkanes in Foyer format. Source: Watkins and Jorgensen, J. Phys. Chem. A, 105, 2001 pp 4118-4125 http://dx.doi.org/10.1021/jp004071w

  oplsforcefieldmosdef-hubfoyerperfluoroalkanes
  Language:Python 0

• fdsteffen / fretlabel

  Nucleic acid labeling and all-atom MD simulations with explicit fluorophores

  simulationfretdyefluorophoredynamicsgromacsforcefieldlabeling
  Language:Python 0

• LAM-GROUP / PLIP

  Linear Machine learning Interatomic Potential for atomistic simulations

  forcefieldmachinelearningphysics
  Language:Jupyter Notebook 0
• pepdroidff_materials_studio

  spheex / pepdroidff_materials_studio

  PEPDROID force field for peptoids

  peptoidforcefieldmaterialsstudioforcefieldnamdcharmmpdbmol2dreiding
  Language:Rich Text Format 0

• fenggo / MechanicalFF

  forcefield

• PKMLab / pvdf-cnt.ff

  GROMACS implementation of PVDF/CNT FF. PVDF from Sahihi et al. , J. Phys. Chem. C 2021 125 (39), 21635-21644, DOI: 10.1021/acs.jpcc.1c05894. CNT from OPLS-AA.

  gromacsforcefieldpvdfcntmolecular-dynamicssimulation
  Language:Shell

• ProkopHapala / SimSim_Molecular

  Simple Simulation Engine computational chemistry

  forcefieldmolecular-dynamicsmolecular-modelingmolecular-simulation
  Language:C++