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Computing diffusion coefficients in macromolecular simulations

Computing diffusion coefficients in macromolecular simulations: the Diffusion Coefficient Tool for VMD - Published in JOSS (2019)

https://github.com/giorginolab/vmd_diffusion_coefficient

Science Score: 93.0%

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
    Found 4 DOI reference(s) in README and JOSS metadata
  • ✓
    Academic publication links
    Links to: joss.theoj.org
  • ○
    Committers with academic emails
  • ○
    Institutional organization owner
  • ✓
    JOSS paper metadata
    Published in Journal of Open Source Software

Scientific Fields

Engineering Computer Science - 40% confidence
Last synced: 6 months ago · JSON representation

Repository

Computing Diffusion Coefficients in Macromolecular Simulations: The Diffusion Coefficient Tool for VMD

Basic Info
Statistics
  • Stars: 33
  • Watchers: 4
  • Forks: 13
  • Open Issues: 1
  • Releases: 6
Created over 11 years ago · Last pushed about 3 years ago
Metadata Files
Readme License

README.md

VMD Diffusion Coefficient Tool

Toni Giorgino © 2011-2019

The Diffusion Coefficient Tool is an analysis plugin for VMD that computes one, two or three-dimensional MSD-based diffusion coefficients of a chosen molecular species.

Please find this software's documentation in the doc subdirectory.

status

Citation

Giorgino, (2019). Computing diffusion coefficients in macromolecular simulations: the Diffusion Coefficient Tool for VMD. Journal of Open Source Software, 4(41), 1698, doi:10.21105/joss.01698

License

This software is distributed subject to the BSD-3 licensing terms. Please refer to the accompanying LICENSE file.

Owner

  • Name: Giorgino Laboratory
  • Login: giorginolab
  • Kind: organization
  • Location: Milan, Italy

Computational Biophysics

JOSS Publication

Computing diffusion coefficients in macromolecular simulations: the Diffusion Coefficient Tool for VMD
Published
September 19, 2019
DOI
Volume 4, Issue 41, Page 1698
Authors
Toni Giorgino ORCID
Institute of Biophysics (IBF-CNR), National Research Council of Italy
Editor
Lorena A Barba ORCID
Tags
VMD diffusion coefficient molecular dynamics trajectory
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GitHub Events

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  • Watch event: 1
  • Fork event: 1
Last Year
  • Watch event: 1
  • Fork event: 1

Committers

Last synced: 7 months ago

All Time
  • Total Commits: 105
  • Total Committers: 2
  • Avg Commits per committer: 52.5
  • Development Distribution Score (DDS): 0.21
Past Year
  • Commits: 0
  • Committers: 0
  • Avg Commits per committer: 0.0
  • Development Distribution Score (DDS): 0.0
Top Committers
Name Email Commits
Toni t****o@g****m 83
Toni Giorgino t****o@i****t 22
Committer Domains (Top 20 + Academic)
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Issues and Pull Requests

Last synced: 6 months ago

All Time
  • Total issues: 16
  • Total pull requests: 0
  • Average time to close issues: about 2 months
  • Average time to close pull requests: N/A
  • Total issue authors: 8
  • Total pull request authors: 0
  • Average comments per issue: 1.75
  • Average comments per pull request: 0
  • Merged pull requests: 0
  • Bot issues: 0
  • Bot pull requests: 0
Past Year
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  • Pull requests: 0
  • Average time to close issues: N/A
  • Average time to close pull requests: N/A
  • Issue authors: 0
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  • Average comments per issue: 0
  • Average comments per pull request: 0
  • Merged pull requests: 0
  • Bot issues: 0
  • Bot pull requests: 0
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