Optimal position of solute for simulations
نویسنده
چکیده
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
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ورودعنوان ژورنال:
- Journal of Computational Chemistry
دوره 18 شماره
صفحات -
تاریخ انتشار 1997