https://github.com/choderalab/saltswap-results

Repository for the results of saltswap that are necessary for a first publication

https://github.com/choderalab/saltswap-results

Science Score: 23.0%

This score indicates how likely this project is to be science-related based on various indicators:

  • CITATION.cff file
  • codemeta.json file
  • .zenodo.json file
  • DOI references
    Found 5 DOI reference(s) in README
  • Academic publication links
    Links to: zenodo.org
  • Committers with academic emails
  • Institutional organization owner
  • JOSS paper metadata
  • Scientific vocabulary similarity
    Low similarity (4.6%) to scientific vocabulary

Keywords

chemical-potential openmm osmostat publication-results reservoir salt salt-concentration simulation

Keywords from Contributors

cations water alchemical-free-energy-calculations free-energy-calculations integrators markov-chain-monte-carlo mcmc molecular-dynamics molecular-simulations replica-exchange
Last synced: 9 months ago · JSON representation

Repository

Repository for the results of saltswap that are necessary for a first publication

Basic Info
  • Host: GitHub
  • Owner: choderalab
  • Language: Jupyter Notebook
  • Default Branch: master
  • Size: 12.9 MB
Statistics
  • Stars: 1
  • Watchers: 8
  • Forks: 0
  • Open Issues: 4
  • Releases: 0
Topics
chemical-potential openmm osmostat publication-results reservoir salt salt-concentration simulation
Created about 9 years ago · Last pushed over 8 years ago
Metadata Files
Readme

README.md

saltswap-results

This repository contains the analysis and simulation scripts used for the manuscript DOI @article{saltswap, author = {Gregory A. Ross, Ari\"{e}n S. Rustenburg, Patrick B. Grinaway, Josh Fass, and John D. Chodera.}, title = {Biomolecular simulations under realistic macroscopic salt conditions}, journal = {bioRxiv}, doi = {10.1101/226001} year = {2017}, }

Current and historical versions of the simulation code used to produce this data can be found at https://github.com/choderalab/saltswap/

Owner

  • Name: Chodera lab // Memorial Sloan Kettering Cancer Center
  • Login: choderalab
  • Kind: organization
  • Email: john.chodera@choderalab.org
  • Location: Memorial Sloan-Kettering Cancer Center, Manhattan, NY

GitHub Events

Total
Last Year

Committers

Last synced: over 2 years ago

All Time
  • Total Commits: 68
  • Total Committers: 4
  • Avg Commits per committer: 17.0
  • Development Distribution Score (DDS): 0.559
Past Year
  • Commits: 0
  • Committers: 0
  • Avg Commits per committer: 0.0
  • Development Distribution Score (DDS): 0.0
Top Committers
Name Email Commits
gregoryross G****s 30
Gregory Ross g****k@g****m 20
John Chodera j****a@c****g 17
Gregory A. Ross g****k@G****m 1
Committer Domains (Top 20 + Academic)

Issues and Pull Requests

Last synced: over 2 years ago

All Time
  • Total issues: 10
  • Total pull requests: 9
  • Average time to close issues: 6 months
  • Average time to close pull requests: 17 days
  • Total issue authors: 2
  • Total pull request authors: 2
  • Average comments per issue: 0.6
  • Average comments per pull request: 0.33
  • Merged pull requests: 9
  • Bot issues: 0
  • Bot pull requests: 0
Past Year
  • Issues: 0
  • Pull requests: 0
  • Average time to close issues: N/A
  • Average time to close pull requests: N/A
  • Issue authors: 0
  • Pull request authors: 0
  • Average comments per issue: 0
  • Average comments per pull request: 0
  • Merged pull requests: 0
  • Bot issues: 0
  • Bot pull requests: 0
Top Authors
Issue Authors
  • jchodera (6)
  • gregoryross (4)
Pull Request Authors
  • jchodera (7)
  • gregoryross (2)
Top Labels
Issue Labels
high priority (3) low priority (1) medium priority (1)
Pull Request Labels