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Cover Image, Volume 33, Issue 26
Publication year - 2012
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.23125
Subject(s) - executable , computer science , cover (algebra) , quantum chemical , software , mndo , volume (thermodynamics) , citation , simple (philosophy) , computational science , chemistry , molecule , world wide web , programming language , physics , thermodynamics , philosophy , organic chemistry , mechanical engineering , epistemology , engineering
A HOBDI (4‐hydroxybenzylidene‐1,2‐dimethylimidazolinone) solute molecule in aqueous solution was used as one of the test systems to validate the newly implemented quantum‐chemical/molecular‐mechanical (QM/MM) functionality of the GROMOS (Groningen Molecular Simulation) software for (bio)‐molecular simulation, as presented by Katharina Meier, Nathan Schmid, and Wilfred F. van Gunsteren on page 2108 . The simple and efficient implementation is based on direct coupling of the GROMOS C++ software to executables of the quantum‐chemical program packages MNDO and TURBOMOLE, allowing for an independent further development of these packages.