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ZENODO
Software . 2019
License: https://www.gnu.org/licenses/lgpl-3.0-standalone.html
Data sources: Datacite
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ZENODO
Software . 2019
Data sources: ZENODO
Claim

PYCV: a PLUMED 2 Module Enabling the Rapid Prototyping of Collective Variables in Python

integration_instructionsResearch softwarekeyboard_double_arrow_right Software 11 Oct 2019Publisher:Zenodo
Authors: Toni Giorgino;
Code repository: https://github.com/giorginolab/plumed2-pycv/tree/v2.5.2-pycv-v1.4

doi: 10.5281/zenodo.3480171

PYCV: a PLUMED 2 Module Enabling the Rapid Prototyping of Collective Variables in Python

Abstract

PYCV enables PLUMED2 Collective Variables (CVs) and arbitrary functions to be defined and auto-differentiated in the Python language. Advantages of using PYCV over standard development of CVs in C++ are: functions may be prototyped in high-level code, using extensive mathematical libraries, and no boilerplate; just-in-time compilation occurs transparently: there are no compilation and link delays for code changes; CVs may be automatically differentiated in common cases. The code is organized as a standard PLUMED module: development occurs in a fork of the original repository. All code is in the src/pycv and regtest/pycv directories. Release for Zenodo and JOSS

Related Organizations
Keywords

plumed, molecular dynamics

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selected citations
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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.
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