CITATION.cff

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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