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

Language: Python - Size: 218 MB - Last synced at: 1 day ago - Pushed at: 1 day ago - Stars: 357 - Forks: 101

openforcefield/openff-interchange

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

Language: Python - Size: 6.68 MB - Last synced at: 1 day ago - Pushed at: 4 days ago - Stars: 79 - Forks: 25

openforcefield/openff-evaluator

A physical property evaluation toolkit from the Open Forcefield Consortium.

Language: Python - Size: 17.4 MB - Last synced at: about 1 month ago - Pushed at: about 1 month ago - Stars: 55 - Forks: 19

Awallace3/hrcl_jobs

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

Language: Python - Size: 344 KB - Last synced at: 21 days ago - Pushed at: 3 months ago - Stars: 1 - Forks: 1

openforcefield/openff-fragmenter

Fragment molecules for quantum mechanics torsion scans

Language: Python - Size: 831 KB - Last synced at: 2 months ago - Pushed at: 2 months ago - Stars: 45 - Forks: 15

NhanAZ/BetterCancel

BlockBreakEvent and BlockPlaceEvent is better when canceled!

Language: PHP - Size: 44.9 KB - Last synced at: 2 months ago - Pushed at: about 2 years ago - Stars: 10 - Forks: 5

cabb99/open3spn2

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

Language: Python - Size: 32.9 MB - Last synced at: 2 months ago - Pushed at: 4 months ago - Stars: 18 - Forks: 8

RNA-FRETools/fretlabel

Nucleic acid fluorescence labeling for all-atom MD simulations

Language: Python - Size: 57 MB - Last synced at: 9 days ago - Pushed at: 5 months ago - Stars: 5 - Forks: 2

nlesc-nano/auto-FOX

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

Language: Python - Size: 723 MB - Last synced at: 2 days ago - Pushed at: over 1 year ago - Stars: 11 - Forks: 8

arvk/EZFF

Python-based library for easy force-field fitting

Language: Python - Size: 2.84 MB - Last synced at: 10 months ago - Pushed at: 10 months ago - Stars: 5 - Forks: 5

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.

Language: Python - Size: 186 KB - Last synced at: about 2 months ago - Pushed at: over 4 years ago - Stars: 3 - Forks: 0

4ndrecarvalho/SILVIA

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

Language: Python - Size: 53.7 KB - Last synced at: 7 months ago - Pushed at: over 3 years ago - Stars: 5 - Forks: 1

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.

Language: Java - Size: 700 KB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 3 - Forks: 0

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.

Language: Shell - Size: 33.2 KB - Last synced at: almost 2 years ago - Pushed at: over 3 years ago - Stars: 0 - Forks: 0

JMorado/ParaMol

A Package for Parametrization of Molecular Mechanics Force Fields

Language: Python - Size: 14.1 MB - Last synced at: almost 2 years ago - Pushed at: almost 3 years ago - Stars: 22 - Forks: 3

choderalab/torsionfit

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

Language: Rich Text Format - Size: 256 MB - Last synced at: over 1 year ago - Pushed at: almost 4 years ago - Stars: 19 - Forks: 5

fenggo/MechanicalFF

Size: 2.93 KB - Last synced at: about 2 years ago - Pushed at: about 8 years ago - Stars: 0 - Forks: 0

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

Language: Python - Size: 13.7 KB - Last synced at: about 2 years ago - Pushed at: about 8 years ago - Stars: 0 - Forks: 0

spheex/pepdroidff_materials_studio

PEPDROID force field for peptoids

Language: Rich Text Format - Size: 36.1 KB - Last synced at: about 2 years ago - Pushed at: almost 4 years ago - Stars: 0 - Forks: 0

LAM-GROUP/PLIP

Linear Machine learning Interatomic Potential for atomistic simulations

Language: Jupyter Notebook - Size: 76.8 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 0 - Forks: 1

HPQC-LABS/betaFit

Language: Roff - Size: 12.8 MB - Last synced at: over 1 year ago - Pushed at: about 2 years ago - Stars: 1 - Forks: 1

openforcefield/cmiles

Generate canonical molecule identifiers for quantum chemistry database

Language: Jupyter Notebook - Size: 15.1 MB - Last synced at: about 2 years ago - Pushed at: over 4 years ago - Stars: 23 - Forks: 7

aakognole/drude_prepper_analysis

Analysis scripts for the CHARMM GUI Drude Prepper Paper

Language: Rich Text Format - Size: 30.9 MB - Last synced at: almost 2 years ago - Pushed at: almost 4 years ago - Stars: 2 - Forks: 1

ajaymur91/pucker-correction

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

Language: Shell - Size: 735 KB - Last synced at: over 2 years ago - Pushed at: almost 5 years ago - Stars: 4 - Forks: 0

ProkopHapala/SimSim_Molecular

Simple Simulation Engine computational chemistry

Language: C++ - Size: 304 KB - Last synced at: over 2 years ago - Pushed at: about 4 years ago - Stars: 0 - Forks: 0

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).

Language: Python - Size: 424 KB - Last synced at: over 1 year ago - Pushed at: about 8 years ago - Stars: 1 - Forks: 2