ADAPTIVE UMBRELLA SAMPLING - SELF-CONSISTENT DETERMINATION OF THE NON-BOLTZMANN BIAS
ADAPTIVE UMBRELLA SAMPLING - SELF-CONSISTENT DETERMINATION OF THE NON-BOLTZMANN BIAS
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DOI：
10.1016/0021-9991(87)90054-4
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发表时间：
1987-01-01
影响因子：
4.1
通讯作者：
MEZEI, M
中科院分区：
文献类型：
--
作者：
MEZEI, M
一个自洽的程序被描述为确定的非玻尔兹曼偏见的伞形抽样技术的Valleau，Patey，和托里。新的程序提供了更可靠的结果，减少了人为干扰。在重叠域上匹配几个不同的归一化概率分布的问题已被详细处理。该算法已被测试的计算溶剂的贡献之间的自由能差的丙氨酸二肽的C7和α R构象，处理较早与传统的伞形采样技术。
A self-consistent procedure is described for the determination of the non-Boltzmann bias for the umbrella sampling technique of Valleau, Patey, and Torrie. The new procedure offers more reliable results with less human interference. The problem of matching several differently normalized probability distributions on overlapping domains has been treated in detail. The algorithm has been tested on the calculation of the solvent contribution to the free energy difference between theC7andαRconformation of the alanine dipeptide, treated earlier with the conventional umbrella sampling technique.