A Stochastic Algorithm for the Isobaric-Isothermal Ensemble with Ewald Summations for All Long Range Forces.
A Stochastic Algorithm for the Isobaric-Isothermal Ensemble with Ewald Summations for All Long Range Forces.
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DOI：
10.1021/acs.jctc.5b00648
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发表时间：
2015-12-08
影响因子：
5.5
通讯作者：
Leimkuhler B
中科院分区：
文献类型：
--
作者：
Di Pierro M;Elber R;Leimkuhler B
我们提出了一个算法，COMPEL，（恒定分子压力与Ewald和长程力）进行模拟在NPT系综。该算法结合了新的功能，最近在文献中提出，以获得一个高效，准确的数值积分。COMPEL利用分子压力的概念，快速随机松弛到平衡，精确计算Ewald求和的长距离非键合力对压力的贡献，并使用Trotter展开来生成一个强大的，高度稳定的，对称的和准确的算法。在MOIL程序中的显式实现和说明性的数值例子进行了讨论。
We present an algorithm, COMPEL, (COnstant Molecular Pressure with Ewald sum for Long range forces) to conduct simulations in the NPT ensemble. The algorithm combines novel features recently proposed in the literature to obtain a highly efficient and accurate numerical integrator. COMPEL exploits the concepts of molecular pressure, rapid stochastic relaxation to equilibrium, exact calculation of the contribution to the pressure of long range non-bonded forces with Ewald summation, and the use of Trotter expansion to generate a robust, highly stable, symmetric and accurate algorithm. Explicit implementation in the MOIL program and illustrative numerical examples are discussed.