pure-solvent-templates
Science Score: 52.0%
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✓CITATION.cff file
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✓codemeta.json file
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Organization mackerell-lab has institutional domain (mackerell.umaryland.edu) -
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○Scientific vocabulary similarity
Low similarity (3.2%) to scientific vocabulary
Last synced: 9 months ago
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Repository
Basic Info
- Host: GitHub
- Owner: mackerell-lab
- Language: Rich Text Format
- Default Branch: master
- Size: 6.6 MB
Statistics
- Stars: 1
- Watchers: 1
- Forks: 0
- Open Issues: 0
- Releases: 0
Created almost 4 years ago
· Last pushed over 3 years ago
Metadata Files
Readme
Citation
README.md
puresolvtemplates
Templates for the calculation of the pure solvent thermodynamic properties of molecules using additive or Drude FF of CHARMM.
Details are enclosed in the individual README files within the folders.
If you would like to prepare/check progress/analyze and calculate using my shell and python based pipeline please see the preprepsdrude.sh and preprepsadditive.sh files
Owner
- Name: mackerell-lab
- Login: mackerell-lab
- Kind: organization
- Email: sulimansharif@umaryland.edu
- Location: United States of America
- Website: http://mackerell.umaryland.edu/
- Repositories: 5
- Profile: https://github.com/mackerell-lab
Our lab's coding home for sharing and distributing scripts/projects.
Citation (CITATION.cff)
cff-version: 1.0.0
message: "If you use this software or data, please cite it as below."
authors:
- family-names: Chatterjee
given-names: Payal
title: "Pure Solvent Simulation Templates"
date-released: 2022-07-24