PaCS-Q: Python Toolkits for Path Sampling in MD and QM/MM MD Simulation

PaCS-Q is an open-source Python toolkit that simplifies QM/MM MD and MD simulations, making complex pathway sampling accessible and user-friendly. Seamlessly integrated with the AMBER MD suite, it automates QM/MM MD simulations using the parallel cascade selection (PaCS) algorithm, enabling efficien...

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Bibliographic Details

Published in:	Journal of chemical information and modeling Vol. 65; no. 13; p. 6441
Main Authors:	Duan, Lian, Hengphasatporn, Kowit, Shigeta, Yasuteru
Format:	Journal Article
Language:	English
Published:	United States 14.07.2025
Subjects:	Algorithms Molecular Dynamics Simulation Quantum Theory Software
ISSN:	1549-960X, 1549-960X
Online Access:	Get more information
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