GOMC-WSU / py-MCMD
This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles
☆37Updated this week
Alternatives and similar repositories for py-MCMD:
Users that are interested in py-MCMD are comparing it to the libraries listed below
- An elementary MD simulation program written in python☆24Updated 3 years ago
- A package of tools for automating the file preparation for the LAMMPS fix bond/react.☆18Updated 2 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆26Updated last year
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆18Updated 10 months ago
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆33Updated 6 years ago
- ☆27Updated 3 years ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆34Updated 9 months ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆29Updated 9 months ago
- rule-based virtual polymer library generator☆36Updated 2 months ago
- ☆22Updated 2 years ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆31Updated 2 years ago
- ☆43Updated 2 years ago
- Enhanced sampling methods for molecular dynamics simulations☆36Updated 2 years ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆20Updated 4 months ago
- A codebase for classical molecular dynamics (MD) simulation setup and results analysis.☆24Updated last year
- pyWINDOW is a Python package for structural analysis of discrete molecules with voids and windows, individually, in molecular systems and…☆12Updated 6 years ago
- A comprehensive tool for analyzing liquid solvation structure.☆49Updated 8 months ago
- A wrapper to run xtb inside Gaussian.☆20Updated 4 years ago
- GROMACS implementation of TraPPE-UA force field with HH-Alkane modifications☆13Updated 2 years ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆52Updated this week
- ☆16Updated 5 months ago
- Automated calculation of cavity in molecular cages☆18Updated 3 weeks ago
- An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials☆16Updated 5 months ago
- Python interface for Enhanced Monte Carlo (EMC)☆19Updated last week
- An Integrated VMD Graphical User Interface for Molecular Packing☆19Updated 3 months ago
- ☆21Updated 7 months ago
- An ecosystem for digital reticular chemistry☆47Updated 7 months ago
- Molecular simulation toolkit☆14Updated this week
- Repository of the data for PLUMED Masterclass 22.3☆13Updated 9 months ago
- Package for reading, analysis and visualization of metadynamics HILLS☆34Updated last year