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Cover Image, Volume 41, Issue 4
Publication year - 2020
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.25887
Subject(s) - computer science , python (programming language) , path (computing) , cover (algebra) , sampling (signal processing) , monte carlo method , volume (thermodynamics) , computer graphics (images) , theoretical computer science , information retrieval , computational science , mathematics , programming language , statistics , computer vision , physics , mechanical engineering , filter (signal processing) , quantum mechanics , engineering
Transition path sampling techniques are a mix of Monte Carlo and molecular dynamics simulations which allow the investigation of rare events at molecular level, such as chemical reactions and structural/morphological transitions, in a reasonable computational time. On page 370, Enrico Riccardi and co‐workers present PyRETIS 2, the second edition of their Python library for performing advanced path sampling with common packages such as GROMACS, OPENMM, LAMMPS and CP2K. PyRETIS 2 contains algorithmic improvements and an extended userinterface to further facilitate the users in performing path sampling simulations and path data analysis. DOI: 10.1002/jcc.26112