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Cover Image, Volume 35, Issue 2
Publication year - 2013
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.23511
Subject(s) - cover (algebra) , computer science , citation , interface (matter) , image (mathematics) , volume (thermodynamics) , software , ab initio , information retrieval , world wide web , library science , algorithm , artificial intelligence , physics , programming language , thermodynamics , operating system , quantum mechanics , mechanical engineering , engineering , bubble , maximum bubble pressure method
The cover shows a calcium ion coordinating to aspartate in aqueous solution, used by Andreas Götz, Matthew Clark, and Ross Walker on page 95 to demonstrate features of a new interface to electronic structure programs for ab initio wave function theory and DFT‐based QM/MM simulations with the AMBER software package. Data exchange between the programs is implemented by means of files and system calls or the message passing interface. The QM/MM equations governing the implementation are visible on the surface that extends to the horizon.