py-mcmd
This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles
Science Score: 26.0%
This score indicates how likely this project is to be science-related based on various indicators:
-
○CITATION.cff file
-
✓codemeta.json file
Found codemeta.json file -
✓.zenodo.json file
Found .zenodo.json file -
○DOI references
-
○Academic publication links
-
○Academic email domains
-
○Institutional organization owner
-
○JOSS paper metadata
-
○Scientific vocabulary similarity
Low similarity (5.8%) to scientific vocabulary
Keywords
Repository
This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles
Basic Info
Statistics
- Stars: 39
- Watchers: 5
- Forks: 11
- Open Issues: 12
- Releases: 2
Topics
Metadata Files
README.md
py-MCMD: A Python Library for Performing Hybrid Monte Carlo - Molecular Dynamics Simulations with GOMC and NAMD
This Python code enables hybrid molecular dynamics/Monte Carlo (MD/MC) simulations using NAMD and the GPU Optimized Monte Carlo (GOMC) software. The Python code allows users to switch back and forth between the NAMD and GOMC simulation engines, with one (1) iteration of each NAMD and GOMC consisting of a cycle. The user programs the number of cycles and the number of NAMD and GOMC steps per cycle. Combining the MD/MC simulations allows the best of both types of simulations while minimizing the downsides, and in some cases, enabling simulations that were previously not feasible. This code allows the modification of the NAMD and GOMC control files, maximizing user flexibility and functionality.
Please see the py-MCMD Read the Docs webpage for more information and instructions.
Owner
- Name: GOMC
- Login: GOMC-WSU
- Kind: user
- Location: Detroit, MI, USA
- Company: Wayne State University
- Website: http://gomc.eng.wayne.edu
- Repositories: 5
- Profile: https://github.com/GOMC-WSU
GitHub Events
Total
- Issues event: 1
- Watch event: 7
- Issue comment event: 2
- Member event: 1
- Push event: 7
- Pull request review event: 4
- Pull request event: 5
Last Year
- Issues event: 1
- Watch event: 7
- Issue comment event: 2
- Member event: 1
- Push event: 7
- Pull request review event: 4
- Pull request event: 5
Issues and Pull Requests
Last synced: 6 months ago
All Time
- Total issues: 1
- Total pull requests: 3
- Average time to close issues: about 2 hours
- Average time to close pull requests: 8 months
- Total issue authors: 1
- Total pull request authors: 2
- Average comments per issue: 2.0
- Average comments per pull request: 0.33
- Merged pull requests: 3
- Bot issues: 0
- Bot pull requests: 1
Past Year
- Issues: 1
- Pull requests: 2
- Average time to close issues: about 2 hours
- Average time to close pull requests: about 1 month
- Issue authors: 1
- Pull request authors: 2
- Average comments per issue: 2.0
- Average comments per pull request: 0.0
- Merged pull requests: 2
- Bot issues: 0
- Bot pull requests: 1
Top Authors
Issue Authors
- cachebag (1)
Pull Request Authors
- pre-commit-ci[bot] (2)
- bc118 (1)
Top Labels
Issue Labels
Pull Request Labels
Dependencies
- ele *
- ipykernel *
- ipywidgets *
- mock *
- nbsphinx *
- numpydoc *
- sphinx *
- sphinx_rtd_theme *
- sphinxcontrib-svg2pdfconverter *
- widgetsnbextension *