py-MCMD: Python Software for Performing Hybrid Monte Carlo/Molecular Dynamics Simulations with GOMC and NAMD

Autor:	Mohammad Soroush Barhaghi, Brad Crawford, Gregory Schwing, David J. Hardy, John E. Stone, Loren Schwiebert, Jeffrey Potoff, Emad Tajkhorshid
Rok vydání:	2022
Předmět:	Animals Thermodynamics Water Cattle Molecular Dynamics Simulation Physical and Theoretical Chemistry Monte Carlo Method Software Computer Science Applications
Zdroj:	Journal of Chemical Theory and Computation. 18:4983-4994
ISSN:	1549-9626 1549-9618
Popis:	py-MCMD, an open-source Python software, provides a robust workflow layer that manages communication of relevant system information between the simulation engines NAMD and GOMC and generates coherent thermodynamic properties and trajectories for analysis. To validate the workflow and highlight its capabilities, hybrid Monte Carlo/molecular dynamics (MC/MD) simulations are performed for SPC/E water in the isobaric-isothermal (
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7dfa21db5a28cc095e820da415bcaefa https://doi.org/10.1021/acs.jctc.1c00911 Zobrazit plný text záznamu