mccg-pas / group-wiki
☆14Updated 2 years ago
Alternatives and similar repositories for group-wiki:
Users that are interested in group-wiki are comparing it to the libraries listed below
- A thermal rate constant calculator and kinetics Monte Carlo Simulator☆13Updated 9 months ago
- Quick Reaction Coordinate using Python☆38Updated 6 months ago
- Simple thin client to interface python scripts with SambVca catalytic pocket fortran calculator.☆21Updated 8 months ago
- MoSDeF-GOMC: Python software for the creation of scientific workflows for the Monte Carlo simulation engine GOMC☆14Updated 2 weeks ago
- sTDA-xTB Hamiltonian for ground state☆17Updated 2 years ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆47Updated 2 weeks ago
- This is the repository corresponding to the TS-tools project.☆21Updated 2 months ago
- code for ZStruct-2☆13Updated 4 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆25Updated last year
- Repository for material from the 2020 MC/MD Summer Workshop☆11Updated 6 months ago
- A package of tools for automating the file preparation for the LAMMPS fix bond/react.☆16Updated 2 years ago
- Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the fast estimation of the …☆23Updated this week
- MLP training for molecular systems☆41Updated last month
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆15Updated 7 months ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆56Updated 5 months ago
- High-throughput molecular simulation toolkit☆12Updated 3 weeks ago
- ☆26Updated 2 years ago
- A wrapper to run xtb inside Gaussian.☆20Updated 4 years ago
- ☆25Updated this week
- Dynamic Radii Adjustment for COntinuum Solvation☆12Updated this week
- Python version of the modified Seminario method code☆16Updated 4 years ago
- Gromacs topology template generator☆15Updated 3 years ago
- A comprehensive tool for analyzing liquid solvation structure.☆46Updated 6 months ago
- A simple program to solve the Eyring Equation and first/second order kinetics.☆20Updated last year
- a unified interface for molecular harmonic vibrational frequency calculations☆30Updated 5 months ago
- Gromacs Topology Files for common Ionic Liquids☆18Updated 2 months ago
- ☆39Updated 2 years ago
- OpenMM plugin for simulating electrochemical systems☆15Updated 3 months ago
- ☆61Updated last month
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆30Updated 2 months ago