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Optimal position of solute for simulations
Author(s) -
Mezei Mihaly
Publication year - 1997
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/(sici)1096-987x(19970430)18:6<812::aid-jcc6>3.0.co;2-v
Subject(s) - solvent , position (finance) , molecule , chemistry , computer science , molecular dynamics , computational chemistry , thermodynamics , statistical physics , physics , organic chemistry , finance , economics
It is shown that, by optimizing the placement of a solute in a solvent droplet or in a periodic simulation cell, the number of solvent molecules can be reduced without affecting the quality of the simulation. © 1997 by John Wiley & Sons, Inc. J Comput Chem 18: 812–815, 1997