Data · dataset · 2014
PLUMED 2: New feathers for an old bird
Listed in Teesside University Research Data Repository
This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
Description
Abstract
Enhancing sampling and analyzing simulations are central issues in molecular simulation. Recently, we introduced PLUMED, an open-source plug-in that provides some of the most popular molecular dynamics (MD) codes with implementations of a variety of different enhanced sampling algorithms and collective variables (CVs). The rapid changes in this field, in particular new directions in enhanced sampling and dimensionality reduction together with new hardware, require a code that is more flexible...
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Title of program: PLUMED 2 Catalogue Id: AEEE_v2_0 Nature of problem Calculation of free-energy surfaces for molecular systems of interest in biology, chemistry and materials science, on the fly and a-posteriori analysis of molecular dynamics trajectories using advanced collective variables Versions of this program held in the CPC repository in Mendeley Data AEEE_v1_0; PLUMED; 10.1016/j.cpc.2009.05.011 AEEE_v2_0; PLUMED 2; 10.1016/j.cpc.2013.09.018
Links
Where it is published
- DOI doi.org/10.17632/sy5zfpb9w6.1 ↗
DOI / persistent id · from researchdata tees ac uk
Catalogue records · 1
- OAI-PMH record data.mendeley.com/oai?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai%3Adata… ↗
metadata API · from researchdata tees ac uk
Topics
- From keywords
- Condensed matter physics · Earth & Environmental Science · Life Sciences · Mathematics & Statistics · Physics · Thermodynamics and statistical physics
- Inferred from text
- Simulation 75%
Provenance · 1 source records, 11 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| Teesside University Research Data Repository | oai:data.mendeley.com/sy5zfpb9w6.1 | 9 h ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| concepts[field].anzsrc:field:510304 | mapping · researchdata tees ac uk | vocabulary-mapper@1.0.0 | keywords['Statistical Physics'] |
| concepts[field].anzsrc:group:5104 | mapping · researchdata tees ac uk | vocabulary-mapper@1.0.0 | keywords['Condensed Matter Physics'] |
| concepts[field].local:field:earth-environmental | mapping · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | |
| concepts[field].local:field:life-sciences | mapping · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | |
| concepts[field].local:field:mathematics-statistics | mapping · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | |
| concepts[field].local:field:physics | mapping · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | |
| concepts[method].local:method:simulation | enrichment · researchdata tees ac uk | keyword-concept-rules@1.0.0 | title+description (75%) |
| description | source · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | /metadata/dc/description |
| license_text | source · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | |
| publication_date | source · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | |
| title | source · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | /metadata/dc/title |