45 skills found · Page 1 of 2
orbital-materials / Orb ModelsORB forcefield models from Orbital Materials
openforcefield / Openff ToolkitThe Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
openmm / OpenmmforcefieldsCHARMM and AMBER forcefields for OpenMM (with small molecule support)
openforcefield / Openff ForcefieldsForce fields produced by the Open Force Field Initiative
mosdef-hub / FoyerA package for atom-typing as well as applying and disseminating forcefields
openforcefield / Openff EvaluatorA physical property evaluation toolkit from the Open Forcefield Consortium.
UnityGameAcademy / ForcefieldOverwatch-esque forcefield ShaderGraph example
nabilanavab / FileGuardianBotFileGuardianBot 🚀: Your ultimate data guardian on Telegram! Enjoy Time-Traveling Data with a delete timer, Password Protection, and a No-Forwarding Forcefield. It supports batching multiple data at once and is written in the Node.js environment. 📦
npschafer / OpenawsemAn implementation of the AWSEM coarse-grained protein folding forcefield in OpenMM
HMakkiMD / PolySMartPerform polymerization and crosslinking in MARTINI coarse-grained forcefield using GROMACS MD package
kolmank / Interfaceff2groA python script to prepare GROMACS input files using INTERFACE forcefield
jthorton / De ForcefieldsTransferable Double Exponential non-bonded potential for condensed phase simulations of small molecules
RagnarB83 / Chemshell QMMM Protein SetupMM and QM/MM setup for a metalloprotein using GROMACS, Chemshell and ORCA (Using the CHARMM forcefield (both in GROMACS and with Chemshell) and the ORCA code as QM code for Chemshell.)
cgkmw-durham / Cg Param M3Coarse-grained mapping and parametrisation for the Martini 3 forcefield
marrink-lab / Martini ForcefieldsCollection of interaction and molecule parameters for the Martini3 force-field
DEShawResearch / Viparr FfpublicPublic domain forcefields for viparr
cabb99 / Open3spn2An implementation of the 3SPN2 and 3SPN2.C coarse-grained DNA forcefields in OpenMM
lipelopesoliveira / ForceFieldsA repository to hold forcefields for molecular mechanics calculations with RASPA
JaGeo / TutorialAtomate2ForcefieldsTutorial to learn basic features of atomate2
siddarthachar / Reactive Active LearningThis is an active learning framework that uses single-ended growing string method and neural networks to build machine learning forcefields that quickly understands reactive energy landscape.
