z-gong / mstkLinks
Molecular simulation toolkit
☆18Updated last month
Alternatives and similar repositories for mstk
Users that are interested in mstk are comparing it to the libraries listed below
Sorting:
- Development of High-Throughput Polymer Network Atomistic Simulation☆25Updated 11 months ago
- OpenMM plugin for simulating electrochemical systems☆21Updated last year
- ☆28Updated 3 years ago
- MLP training for molecular systems☆54Updated last month
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆43Updated 2 weeks ago
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated last year
- Program for revealing non-covalent interactions☆34Updated 3 years ago
- A Python package to compute and analyze transport properties.☆14Updated 3 months ago
- A GUI program for plotting Minimal energy path on potential energy surface.☆38Updated 4 years ago
- ☆16Updated 3 years ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆71Updated last year
- A package of tools for automating the file preparation for the LAMMPS fix bond/react.☆22Updated 3 years ago
- ☆30Updated 2 years ago
- ☆41Updated last month
- A wrapper to run xtb inside Gaussian.☆23Updated 5 years ago
- ☆74Updated 10 months ago
- Gromacs Topology Files for common Ionic Liquids☆22Updated 11 months ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆91Updated this week
- 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
- Automated calculation of cavity in molecular cages☆23Updated 7 months ago
- code for single-ended and double-ended molecular GSM☆63Updated last week
- Python interface for Enhanced Monte Carlo (EMC)☆21Updated 2 weeks ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆33Updated 2 years ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆58Updated 3 weeks ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated last year
- Repository for material from the 2020 MC/MD Summer Workshop☆13Updated last year
- Running a molecular simulation with the polarizable force field in LAMMPS☆20Updated 2 years ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆18Updated 4 years ago
- sTDA-xTB Hamiltonian for ground state☆20Updated 3 years ago
- Gromacs topology template generator☆15Updated 4 years ago