gmx-dssp
Science Score: 54.0%
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✓CITATION.cff file
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✓codemeta.json file
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✓.zenodo.json file
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○DOI references
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○Scientific vocabulary similarity
Low similarity (3.2%) to scientific vocabulary
Last synced: 7 months ago
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Repository
Basic Info
- Host: GitHub
- Owner: bio-pnpi
- License: lgpl-2.1
- Language: C++
- Default Branch: main
- Size: 41 KB
Statistics
- Stars: 0
- Watchers: 1
- Forks: 0
- Open Issues: 0
- Releases: 1
Created about 2 years ago
· Last pushed about 2 years ago
Metadata Files
Readme
Citation
README.md
Standalone version of DSSP algorithm implementation in Gromacs
Intallation:
Requrements:
- CMAKE version ≥ 3.16.3
- Gromacs version ≥ 2023.1
Installation guide:
mkdir build-gmx-dssp
cd build-gmx-dssp/
cmake <standalone gmx-dssp directory>
make
How to use:
Run the built "bin/dssp" binary file in the same way as gmx dssp.
Additional info:
https://manual.gromacs.org/current/onlinehelp/gmx-dssp.html.
Owner
- Name: bio-pnpi
- Login: bio-pnpi
- Kind: organization
- Location: Russian Federation
- Repositories: 1
- Profile: https://github.com/bio-pnpi
Citation (CITATION.cff)
# This CITATION.cff file was generated with cffinit.
# Visit https://bit.ly/cffinit to generate yours today!
cff-version: 1.2.0
title: gmx-scattering
message: >-
If you use this software, please cite it using the
metadata from this file.
type: software
authors:
- given-names: Sergey
family-names: Gorelov
email: gorelov_sv@pnpi.nrcki.ru
affiliation: >-
Petersburg Nuclear Physics Institute named by
B.P.Konstantinov of NRC «Kurchatov Institute»
orcid: 'https://orcid.org/0009-0007-1431-0068'
- given-names: Anatoly
family-names: Titov
email: titov_ai@pnpi.nrcki.ru
affiliation: >-
Petersburg Nuclear Physics Institute named by
B.P.Konstantinov of NRC «Kurchatov Institute»
orcid: 'https://orcid.org/0000-0002-0713-2992'
- given-names: Alexey
family-names: Shvetsov
email: shvetsov_av@pnpi.nrcki.ru
affiliation: >-
Petersburg Nuclear Physics Institute named by
B.P.Konstantinov of NRC «Kurchatov Institute»
orcid: 'https://orcid.org/0000-0003-1140-5751'
identifiers:
- type: url
value: 'https://gitlab.com/bio-pnpi/gmx-dssp'
- type: url
value: 'https://github.com/bio-pnpi/gmx-dssp'
- type: doi
value: 10.5281/zenodo.10782852
repository-code: 'https://gitlab.com/bio-pnpi/gmx-dssp'
abstract: >-
This is implementation of gmx dssp as a standalone module
for gromacs versions prior to 2024 that is aimed to
replace old module gmx do_dssp. Module gmx dssp implement
DSSP algorithm v2 and v4 and can be used to calculate
secondary structure of protein along MD trajectory
keywords:
- GROMACS
- DSSP
license: LGPL-2.1-or-later