Science Score: 54.0%
This score indicates how likely this project is to be science-related based on various indicators:
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✓CITATION.cff file
Found CITATION.cff file -
✓codemeta.json file
Found codemeta.json file -
✓.zenodo.json file
Found .zenodo.json file -
○DOI references
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✓Academic publication links
Links to: zenodo.org -
○Academic email domains
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○JOSS paper metadata
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○Scientific vocabulary similarity
Low similarity (8.8%) to scientific vocabulary
Repository
VMD plugin to create AMBER restraint files
Basic Info
- Host: GitHub
- Owner: FAOlivieri
- License: gpl-3.0
- Language: Tcl
- Default Branch: main
- Size: 37.1 KB
Statistics
- Stars: 1
- Watchers: 1
- Forks: 0
- Open Issues: 0
- Releases: 1
Metadata Files
README.md
NMRMaker
VMD plugin to create AMBER restraint files
Installation
To install, create a directory inside /usr/local/lib/vmd/plugins/noarch/tcl/ and then place the "nmrmaker.tcl" and "pkgIndex.tcl" files inside the newly created directory
then add the following line to the .vmdrc file
vmdinstallextension nmrmaker ::restraintmaker::mkwindow NMRMaker.
Alternatively, they can be placed in any directory and then add the following line to the .vmdrc file before the install_extension command (this has not been tested)
lappend auto_path /WHERE/YOU/EXTRACTED/THE/TOOL
Usage
If installation was successfull, an "NMRMaker" button should appear in the extensions tab.
With the NMRMaker window open, use the bond, angle or dihedral tools in VMD to create labels. Every time a bond, angle or dihedral label is created, a new restraint is added to the restraints file.
If the "use pdb values" option is selected, all 4 restraint values will be set to exactly the value in the pdb file
If the "use custom values" option is selected, the restraint values will be those specified on the text fields on the left of the RMNMaker window
After creating all restraints, copy the information on the right of the RMNMaker window to your restraints file
DO NOTS:
- Do not use the atom label tool with the RMNMaker window open, as it interferes with normal operation of the plugin
- Do not create any atom, bond, angle or dihedral labels before opening the RMNMaker window
Citation
If you use my software and like it, please cite it using the information on the "cite this repository" button on the right or on the DOI badge
Owner
- Login: FAOlivieri
- Kind: user
- Repositories: 2
- Profile: https://github.com/FAOlivieri
Citation (CITATION.cff)
cff-version: 1.0.0 message: "If you use this software, please cite it as below." authors: - family-names: "Olivieri" given-names: "Federico Alberto" orcid: "https://orcid.org/0000-0002-6253-453X" title: "NMRMaker" version: 1.0.0 doi: 10.5281/zenodo.6828496 date-released: 2022-07-13 url: "https://github.com/FAOlivieri/NMRMaker"