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For Lennard-Jones interactions, a cutoff at 1.4 nm was applied, while electrostatic interactions were treated with the particle mesh Ewald (PME) method and a realspace
cutoff of 0.9 nm.

A larger than usual Lennard-Jones cutoff was used in order to increase the accuracy of the van der Waals interactions.

Electrostatic interactions were treated with the PME method, which does not introduce artificial ordering like cutoff methods.

The real-space cutoff of 0.9 nm used with the PME method is merely a numerical device in order to separate the direct- and reciprocal-space sums.

Long-range dispersion corrections for energy and pressure were applied.

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Originally posted by fcenf at 2011-07-15 00:42:32:
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ruthxu(½ð±Ò+10): ±¾¸ÃË͸øÄãµÄ 2011-07-17 09:51:26
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Originally posted by ruthxu at 2011-07-15 08:21:19:
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ruthxu

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Originally posted by fcenf at 2011-07-15 16:36:30:
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