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Optimal position of solute for simulations
- Source :
- Journal of Computational Chemistry. 18:812-815
- Publication Year :
- 1997
- Publisher :
- Wiley, 1997.
-
Abstract
- 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. Q 1997 by John Wiley & Sons, Inc. J Comput Chem 18: 812]815, 1997
Details
- ISSN :
- 1096987X and 01928651
- Volume :
- 18
- Database :
- OpenAIRE
- Journal :
- Journal of Computational Chemistry
- Accession number :
- edsair.doi...........6f84656420dc793afc1a81d8e21171b0
- Full Text :
- https://doi.org/10.1002/(sici)1096-987x(19970430)18:6<812::aid-jcc6>3.0.co;2-v