forcefield
Here are 26 public repositories matching this topic...
Simple Simulation Engine computational chemistry
-
Updated
Jun 9, 2021 - C++
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.
-
Updated
Apr 28, 2022 - Shell
-
Updated
Aug 4, 2017
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
-
Updated
Aug 11, 2017 - Python
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).
-
Updated
Jul 6, 2017 - Python
-
Updated
Jun 14, 2023 - Roff
Linear Machine learning Interatomic Potential for atomistic simulations
-
Updated
Jan 25, 2024 - Jupyter Notebook
Use main thread to communicate with SQL database and run passed functions on worker threads.
-
Updated
Jul 26, 2024 - Python
Analysis scripts for the CHARMM GUI Drude Prepper Paper
-
Updated
Sep 16, 2021 - Rich Text Format
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.
-
Updated
Dec 16, 2023 - Java
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.
-
Updated
May 5, 2021 - Python
Classical force-field for peptides containing 4-fluorinated proline residues (or any canonical peptide). Includes a proline ring pucker correction
-
Updated
Dec 6, 2020 - Shell
Nucleic acid labeling and all-atom MD simulations with explicit fluorophores
-
Updated
Jul 14, 2024 - Python
Modeling the synthesis of SILica materials VIA multiscale computer simulation. (implementation in MARTINI forcefield)
-
Updated
May 15, 2022 - Python
Python-based library for easy force-field fitting
-
Updated
Aug 20, 2024 - Python
A library for analyzing potential energy surfaces (PESs) and using the resulting PES descriptors for constructing forcefield parameters.
-
Updated
Feb 1, 2024 - Python
BlockBreakEvent and BlockPlaceEvent is better when canceled!
-
Updated
Jun 10, 2023 - PHP
An implementation of the 3SPN2 and 3SPN2.C coarse-grained DNA forcefields in OpenMM
-
Updated
May 8, 2024 - Python
Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.
-
Updated
Sep 20, 2021 - Rich Text Format
Improve this page
Add a description, image, and links to the forcefield topic page so that developers can more easily learn about it.
Add this topic to your repo
To associate your repository with the forcefield topic, visit your repo's landing page and select "manage topics."