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Charmm36-Ua Dops Simulations (Versions 1 And 2) 303 K 1.0 Nm Lj Switching

Research datakeyboard_double_arrow_right Dataset 24 Dec 2017Publisher:Zenodo
Authors: Thomas Piggot;

doi: 10.5281/zenodo.1129456 , 10.5281/zenodo.1129455 , 10.5281/zenodo.1129410 , 10.5281/zenodo.1129411

Charmm36-Ua Dops Simulations (Versions 1 And 2) 303 K 1.0 Nm Lj Switching

Abstract

CHARMM36-UA DOPS simulations (303 K, starting structure from the CHARMM-GUI with appropriate hydrogen atoms removed) performed with a 1.0 nm point at which to switch off the van der Waals interactions. Two different simulations generated with different starting velocities are provided (the files are named v1 and v2 for these different simulations). The trajectories contain only the data from 400-500 ns of the simulations (as per the analysis provided on the nmrlipids blog) and additionally they have been processed with trjconv -skip 10 to keep the upload small.

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download
selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
views
OpenAIRE UsageCountsViews provided by UsageCounts
downloads
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1
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4
4