reactive MD python pipeline for GROMACS using Kinetic Monte Carlo / Molecular Dynamics (KIMMDY)
☆14Nov 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)☆24Apr 27, 2026Updated 3 months ago
- ☆24Jul 14, 2022Updated 4 years ago
- Public releases of TARDIS☆11Feb 2, 2024Updated 2 years ago
- Force Distribution Analysis (FDA) for GROMACS☆36Jun 18, 2024Updated 2 years ago
- Python interface for Enhanced Monte Carlo (EMC)☆24Jul 13, 2026Updated 2 weeks ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Perform polymerization and crosslinking in MARTINI coarse-grained forcefield using GROMACS MD package☆30Jan 21, 2026Updated 6 months ago
- Code and examples to compute IR spectra from normal mode analysis☆15Jul 28, 2022Updated 4 years ago
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆64Jul 9, 2026Updated 3 weeks ago
- A python script to prepare GROMACS input files using INTERFACE forcefield☆28May 12, 2026Updated 2 months ago
- Discontinuous Molecular Dynamics (DMD) Simulation Package☆16Jun 8, 2026Updated last month
- 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
- Gene Prediction using MAKER, CEGMA, SNAP, GENEMARK & AUGUSTUS☆10Jul 20, 2017Updated 9 years ago
- Kinetic Monte Carlo with multiple time scales and sensitivity analysis☆28Oct 29, 2022Updated 3 years ago
- An Avogadro plugin with a gui to create packmol input files and run packmol from within Avogadro.☆13Mar 3, 2010Updated 16 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- A python package for performing GROMACS simulation ensembles☆22Jul 12, 2026Updated 2 weeks ago
- RXMD : Linear-Scaling Parallel Reactive Molecular Dynamics Simulation Engine☆27May 11, 2026Updated 2 months ago
- Lava is a general-purpose calculator that provides a python interface to enable one-click calculation of the many common properties with …☆17May 31, 2022Updated 4 years ago
- A repository for tutorials and FAQ's about LigParGen☆25Aug 12, 2018Updated 7 years ago
- LigParGen python package version 2.3 (beta)☆14Apr 19, 2025Updated last year
- polygon (ring network) discovery from XYZ files☆11Jun 21, 2016Updated 10 years ago
- Random Acceleration Molecular Dynamics in GROMACS☆45Jul 19, 2024Updated 2 years ago
- Contact-based protein structure prediction☆10Feb 12, 2019Updated 7 years ago
- MM and QM/MM setup for a metalloprotein using GROMACS, Chemshell and ORCA (Using the CHARMM forcefield (both in GROMACS and with Chemshe…☆28Jun 8, 2024Updated 2 years ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Running a molecular simulation with the polarizable force field in LAMMPS☆21Jan 9, 2023Updated 3 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆48Jul 14, 2026Updated 2 weeks ago
- Verlet Integration Demo written in C using Raylib☆11Jun 15, 2024Updated 2 years ago
- MoloVol is a free, cross-plattform, scientific software for volume and surface computations of single molecules and crystallographic unit…☆31Aug 17, 2025Updated 11 months ago
- Nextflow pipeline for the computation of structure-based MSAs with AlphaFold2 models☆13Dec 20, 2022Updated 3 years ago
- A suite of tools for visualizing complex mixture FT-MS data☆23Sep 25, 2020Updated 5 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
- CmuMD implementation for PLUMED2☆24Aug 4, 2023Updated 2 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Python Multiscale Thermochemistry Toolbox (pMuTT)☆48Jul 13, 2025Updated last year
- Topology Optimization for Porous Electrodes☆12Mar 16, 2023Updated 3 years ago
- python simulation interface for molecular modeling☆108Jun 26, 2022Updated 4 years ago
- Simulation code for the prediction of RNA structures.☆14Jan 21, 2025Updated last year
- ☆15Jan 27, 2025Updated last year
- ☆25Jun 9, 2026Updated last month
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆59Jul 5, 2026Updated 3 weeks ago