HITS-MBM / kimmdyLinks
reactive MD python pipeline for GROMACS using Kinetic Monte Carlo / Molecular Dynamics (KIMMDY)
☆13Updated 5 years ago
Alternatives and similar repositories for kimmdy
Users that are interested in kimmdy are comparing it to the libraries listed below
Sorting:
- ☆17Updated last year
- Python interface for Enhanced Monte Carlo (EMC)☆21Updated last week
- Development of High-Throughput Polymer Network Atomistic Simulation☆25Updated 11 months ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆43Updated last week
- pywindow is a Python package for structural analysis of discrete molecules with voids and windows, individually, in molecular systems and…☆13Updated 3 weeks ago
- Repository for material from the 2020 MC/MD Summer Workshop☆13Updated last year
- OpenMM plugin for simulating electrochemical systems☆21Updated last year
- Perform polymerization and crosslinking in MARTINI coarse-grained forcefield using GROMACS MD package☆24Updated 8 months ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated 2 months ago
- MLP training for molecular systems☆54Updated last month
- Automated calculation of cavity in molecular cages☆23Updated 7 months ago
- Learn molecular simulation with Python☆15Updated 9 months ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆33Updated 2 years ago
- ☆28Updated 3 years ago
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆35Updated 7 years ago
- Quick Reaction Coordinate using Python☆39Updated last year
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated last year
- ☆28Updated 6 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated last year
- Running a molecular simulation with the polarizable force field in LAMMPS☆20Updated 2 years ago
- ☆12Updated 2 years ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆18Updated 4 years ago
- ☆86Updated last week
- ☆24Updated 2 years ago
- A simple program to solve the Eyring Equation and first/second order kinetics.☆21Updated 4 months ago
- Gromacs topology template generator☆15Updated 4 years ago
- An Integrated VMD Graphical User Interface for Molecular Packing☆27Updated 9 months ago
- Program for revealing non-covalent interactions☆34Updated 3 years ago
- Package for reading, analysis and visualization of metadynamics HILLS☆37Updated last year
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆54Updated last month