clusttraj/CITATION.cff at master · hmcezar/clusttraj · GitHub

1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
# This CITATION.cff file was generated with cffinit.
# Visit https://bit.ly/cffinit to generate yours today!

cff-version: 1.2.0
title: clusttraj
message: >-
  If you use this software, please cite it using the
  metadata from this file.
type: software
authors:
  - given-names: Rafael B.
    family-names: Ribeiro
    email: rafael.bicudo.ribeiro@usp.br
    affiliation: University of São Paulo
    orcid: 'https://orcid.org/0000-0001-8582-7362'
  - given-names: Henrique M.
    family-names: Cezar
    email: h.m.cezar@kjemi.uio.no
    affiliation: University of Oslo
    orcid: 'https://orcid.org/0000-0002-7553-0482'
identifiers:
  - type: doi
    value: 10.1021/acs.jctc.5c00634
    description: Journal of Chemical Theory and Computation paper
repository-code: 'https://github.com/hmcezar/clusttraj'
url: 'https://hmcezar.github.io/clusttraj/'
abstract: >-
  clusttraj is a solvent-informed clustering package that
  fixes inflated Root Mean Squared Deviation (RMSD) values
  by finding the optimal pairing between configurations. The
  program combines reordering schemes with the Kabsch
  algorithm to minimize the RMSD of molecular configurations
  before running a hierarchical clustering protocol.
keywords:
  - clustering
  - python
  - molecular dynamics
  - Monte Carlo
license: GPL-3.0-or-later