/
CITATION.cff
99 lines (96 loc) · 3.53 KB
/
CITATION.cff
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
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
# This CITATION.cff file was generated with cffinit.
# Visit https://bit.ly/cffinit to generate yours today!
cff-version: 1.2.0
title: >-
"mBuild: A hierarchical, component based molecule builder."
message: "Please cite this software using these metadata and the preferred citation."
type: software
authors:
- given-names: Christoph
family-names: Klein
affiliation: "Vanderbilt University"
- given-names: "Andrew Z."
family-names: Summers
affiliation: "Vanderbilt University"
orcid: 'https://orcid.org/0000-0001-8477-3059'
- given-names: "Matthew W."
family-names: Thompson
affiliation: "Vanderbilt University"
orcid: 'https://orcid.org/0000-0002-1460-3983'
- given-names: "Justin B."
family-names: Gilmer
affiliation: "Vanderbilt University"
orcid: 'https://orcid.org/0000-0002-6915-5591'
- given-names: "Co D."
family-names: Quach
affiliation: "Vanderbilt University"
orcid: 'https://orcid.org/0000-0002-1255-4161'
- given-names: Umesh
family-names: Timalsina
affiliation: "Vanderbilt University"
orcid: 'https://orcid.org/0000-0002-5430-3993'
- given-names: Peter
family-names: Volgyesi
orcid: 'https://orcid.org/0000-0002-7478-4317'
affiliation: "Vanderbilt University"
- given-names: Janos
family-names: Sallai
affiliation: "Vanderbilt University"
- given-names: "Chris R."
family-names: Iacovella
affiliation: "Vanderbilt University"
orcid: 'https://orcid.org/0000-0003-0557-0427'
- given-names: "Clare M."
family-names: McCabe
affiliation: "Vanderbilt University"
orcid: 'https://orcid.org/0000-0002-8552-9135'
- given-names: "Peter T."
family-names: Cummings
affiliation: "Vanderbilt University"
orcid: 'https://orcid.org/0000-0002-9766-2216'
repository-code: 'https://github.com/mosdef-hub/mbuild'
url: 'https://mbuild.mosdef.org'
repository: 'https://github.com/mosdef-hub/mbuild'
repository-artifact: 'https://github.com/mosdef-hub/mbuild/releases'
abstract: >-
With just a few lines of mBuild code, you can
assemble reusable components into complex molecular
systems for molecular simulations.
mBuild is designed to minimize or even eliminate the need to explicitly translate and orient components when building systems: you simply tell it to connect two pieces!
mBuild keeps track of the system’s topology so you don’t have to worry about manually defining bonds when constructing chemically bonded structures from smaller components.
keywords:
- Python
- Reproducibility
- "Molecular Simulation"
- "computational chemistry"
- chemistry
- 'TRUE'
- mosdef
license: "MIT"
preferred-citation:
type: "article"
authors:
- given-names: Christoph
family-names: Klein
affiliation: "Vanderbilt University"
- given-names: Janos
family-names: Sallai
affiliation: "Vanderbilt University"
- given-names: "Trevor J."
family-names: Jones
affiliation: "Vanderbilt University"
- given-names: "Chris R."
family-names: Iacovella
affiliation: "Vanderbilt University"
orcid: 'https://orcid.org/0000-0003-0557-0427'
- given-names: "Clare"
family-names: McCabe
affiliation: "Vanderbilt University"
orcid: 'https://orcid.org/0000-0002-8552-9135'
- given-names: "Peter T."
family-names: Cummings
affiliation: "Vanderbilt University"
orcid: 'https://orcid.org/0000-0002-9766-2216'
title: "A Hierarchical, Component Based Approach to Screening Properties of Soft Matter"
year: "2016"
doi: "10.1007/978-981-10-1128-3_5"