On the proper treatment of the electrostatic interaction in computer simulations:Ewald artifacts and

来源 :The 15th ICQC International Congress of Quantum Chemistry(第1 | 被引量 : 0次 | 上传用户：gedebao

【摘要】

：

The basic papers of Ewald type algorithms(e.g.Particle Mesh Ewald techniques) have been cited more than 10000 times in the past decade and hence Ewald sum with the tinfoil boundary condition has been

【作者】

：

Cong Pan Shasha Yi Zhonghan Hu

【机构】

：

State Key Lab of Supramolecular Structure and Materials,Institute of Theoretical Chemistry,Jilin Uni

【出处】

：

The 15th ICQC International Congress of Quantum Chemistry(第1

【发表日期】

：

2015年5期

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The basic papers of Ewald type algorithms(e.g.Particle Mesh Ewald techniques) have been cited more than 10000 times in the past decade and hence Ewald sum with the tinfoil boundary condition has been regarded as the de facto standard to treat the long-ranged electrostatics in modern computer simulations of explicit molecules with point charges on their atoms.

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