reactive MD python pipeline for GROMACS using Kinetic Monte Carlo / Molecular Dynamics (KIMMDY)
☆13Nov 19, 2019Updated 6 years ago
Alternatives and similar repositories for kimmdy
Users that are interested in kimmdy are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Reactive MD pipeline for GROMACS using Kinetic Monte Carlo / Molecular Dynamics (KIMMDY)☆15Mar 4, 2026Updated 3 weeks ago
- Force Distribution Analysis (FDA) for GROMACS☆35Jun 18, 2024Updated last year
- A python package for performing GROMACS simulation ensembles☆18Feb 1, 2026Updated last month
- Python interface for Enhanced Monte Carlo (EMC)☆23Mar 2, 2026Updated 3 weeks ago
- Code and examples to compute IR spectra from normal mode analysis☆15Jul 28, 2022Updated 3 years ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- Random Acceleration Molecular Dynamics in GROMACS☆44Jul 19, 2024Updated last year
- Discontinuous Molecular Dynamics (DMD) Simulation Package☆15Mar 21, 2022Updated 4 years ago
- An Avogadro plugin with a gui to create packmol input files and run packmol from within Avogadro.☆11Mar 3, 2010Updated 16 years ago
- Gene Prediction using MAKER, CEGMA, SNAP, GENEMARK & AUGUSTUS☆10Jul 20, 2017Updated 8 years ago
- Kinetic Monte Carlo with multiple time scales and sensitivity analysis☆28Oct 29, 2022Updated 3 years ago
- RXMD : Linear-Scaling Parallel Reactive Molecular Dynamics Simulation Engine☆27Mar 12, 2026Updated 2 weeks ago
- ☆15Jan 27, 2025Updated last year
- Data files which may be used to test examples accompanying the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. T…☆15Oct 7, 2017Updated 8 years ago
- MoloVol is a free, cross-plattform, scientific software for volume and surface computations of single molecules and crystallographic unit…☆30Aug 17, 2025Updated 7 months ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Lava is a general-purpose calculator that provides a python interface to enable one-click calculation of the many common properties with …☆18May 31, 2022Updated 3 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆44Jan 9, 2026Updated 2 months ago
- our in-house version of ProteinMPNN☆33Feb 12, 2026Updated last month
- polygon (ring network) discovery from XYZ files☆11Jun 21, 2016Updated 9 years ago
- ☆18Jul 14, 2022Updated 3 years ago
- LigParGen python package version 2.3 (beta)☆14Apr 19, 2025Updated 11 months ago
- A comprehensive C++ program for calculating molecular thermochemistry properties from quantum chemistry outputs (Gaussian, Orca, GAMESS, …☆26Feb 22, 2026Updated last month
- Nextflow pipeline for the computation of structure-based MSAs with AlphaFold2 models☆12Dec 20, 2022Updated 3 years ago
- Topology Optimization for Porous Electrodes☆12Mar 16, 2023Updated 3 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Python Multiscale Thermochemistry Toolbox (pMuTT)☆48Jul 13, 2025Updated 8 months ago
- Home of the public Martini 3 lipid parameters☆22Sep 29, 2025Updated 6 months ago
- A Python package for the creation of input files for CP2K, MACE-torch, MatterSim, SevenNet, ORB and Grace as well as the post-processing …☆24Mar 5, 2026Updated 3 weeks ago
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆60Mar 16, 2026Updated last week
- CmuMD implementation for PLUMED2☆22Aug 4, 2023Updated 2 years ago
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆38Aug 2, 2018Updated 7 years ago
- ☆15Nov 13, 2022Updated 3 years ago
- Perform polymerization and crosslinking in MARTINI coarse-grained forcefield using GROMACS MD package☆28Jan 21, 2026Updated 2 months ago
- Automated Intelligent Analyzer of Electrochemical Impedance Spectroscopy☆14Aug 7, 2023Updated 2 years ago
- DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Simulation code for the prediction of RNA structures.☆13Jan 21, 2025Updated last year
- CASTEPconv, a tool to automate convergence calculations with CASTEP☆14Aug 9, 2021Updated 4 years ago
- Using machine learning to predict the performance of supercapacitors.☆11Jun 23, 2020Updated 5 years ago
- python simulation interface for molecular modeling☆104Jun 26, 2022Updated 3 years ago
- Verlet Integration Demo written in C using Raylib☆10Jun 15, 2024Updated last year
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆53May 23, 2024Updated last year
- Course notes for the CMU course 06-262 Math Methods of Chemical Engineering (ODE's, linear algebra, PDEs, stats) in the form of jupyter n…☆25Oct 19, 2022Updated 3 years ago