PYCV: a PLUMED 2 Module Enabling the Rapid Prototyping of Collective Variables in Python-Reference-Cited by-同舟云学术

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

Published:2019-10-11 Issue:42 Volume:4 Page:1773
ISSN:2475-9066
Container-title:Journal of Open Source Software
language:
Short-container-title:JOSS

Author:

Giorgino Toni^ORCID

Publisher

The Open Journal

Link

http://www.theoj.org/joss-papers/joss.01773/10.21105.joss.01773.pdf

Reference9 articles.

1. PLUMED 2: New feathers for an old bird

2. Promoting transparency and reproducibility in enhanced molecular simulations

3. How to differentiate collective variables in free energy codes: Computer-algebra code generation and automatic differentiation

4. Escaping free-energy minima

5. Metadynamics

Cited by 3 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Estimating Free-Energy Surfaces and Their Convergence from Multiple, Independent Static and History-Dependent Biased Molecular-Dynamics Simulations with Mean Force Integration;Journal of Chemical Theory and Computation;2024-06-24

2. Machine Learning Nucleation Collective Variables with Graph Neural Networks;Journal of Chemical Theory and Computation;2023-10-25

3. A unified framework for machine learning collective variables for enhanced sampling simulations: mlcolvar;The Journal of Chemical Physics;2023-07-06

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