Data

Tools

Indexes

Applications

Experiments

Open Source Science

https://github.com/akohlmey/vmd-irspec-plugins

VMD plugins for computing spectral densities

https://github.com/akohlmey/vmd-irspec-plugins

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
    Found codemeta.json file
  • ○
    .zenodo.json file
  • ○
    DOI references
  • ✓
    Academic publication links
    Links to: zenodo.org
  • ○
    Academic email domains
  • ○
    Institutional organization owner
  • ○
    JOSS paper metadata
  • ○
    Scientific vocabulary similarity
    Low similarity (9.0%) to scientific vocabulary
Last synced: 9 months ago · JSON representation

Repository

VMD plugins for computing spectral densities

Basic Info
  • Host: GitHub
  • Owner: akohlmey
  • License: bsd-2-clause
  • Language: C
  • Default Branch: master
  • Size: 74.2 KB
Statistics
  • Stars: 0
  • Watchers: 1
  • Forks: 0
  • Open Issues: 0
  • Releases: 1
Created about 9 years ago · Last pushed about 9 years ago
Metadata Files
Readme License

README.md

The package contains VMD plugins related to computing spectral densities from molecular dynamics simulation data. The package is broken down into a graphical frontend, irspecgui, written in Tk/Tcl and the computing and processing modules, signalproc, written in Tcl and compiled C code.

Compilation and installation:

Edit the variables in the top part of the Makefile file in this directory to match your system. Here are some comments on their purpose:

  • VMDDIR is the location of the VMD main installation. This determines where the plugins in this package will be installed.

  • ARCH is the architecture label the VMD uses. Binaries in $VMDDIR will have the format vmd_<ARCH> or tachyon_<ARCH> or surf_<ARCH>

The remaining flags should work on most Linux systems.

Compilation is done with. "make" or "make plugins" and installation with "make install". Removing temporary binaries is done with "make clean".

Homepage:

The main author of this package is Axel Kohlmeyer and you can reach him at akohlmey@gmail.com. The official homepage for this project is https://github.com/akohlmey/vmd-irspec-plugins

Citing:

If needed, you can cite this VMD plugin package as: Axel Kohlmeyer. (2017). VMD IR-spec plugins: Release 1.3 [Data set]. Zenodo. DOI

Owner

  • Name: Axel Kohlmeyer
  • Login: akohlmey
  • Kind: user
  • Location: Philadelphia PA
  • Company: Temple University

I work as Associate Dean for High-Performance Computing at Temple University in Philadelphia, PA and am head of a small team that manages HPC clusters.

GitHub Events

Total
Last Year

Issues and Pull Requests

Last synced: about 1 year ago

All Time
  • Total issues: 0
  • Total pull requests: 0
  • Average time to close issues: N/A
  • Average time to close pull requests: N/A
  • Total issue authors: 0
  • Total 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
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
View more stats
Top Authors
Issue Authors
Pull Request Authors
Top Labels
Issue Labels
Pull Request Labels