用3DRISM模型和多重网格法快速计算溶液的热力学和结构参数
Fast calculation of thermodynamic and structural parameters of solutions using the 3DRISM model and the multi-grid method
摘要：
提出了一种求解三维参考相互作用场模型（3DRISM）积分方程的新方法。该算法使用多重网格技术，允许减少计算膨胀。在不同网格上对四种化合物（氩、水、甲烷、甲醇）的水溶液进行3DRISM计算，以确定计算误差对网格参数的依赖性。它表明，在网格上的计算与步骤0.05 \Angstr和缓冲8 \Angstr给出的溶剂化自由能计算的误差小于0.3千卡/摩尔，这是可比的实验测量的准确性。算法的性能进行了测试。结果表明，该算法是在平均超过12倍的速度比标准的Picard直接迭代法。
英文摘要：
In the paper a new method to solve the tree-dimensional reference interaction site model (3DRISM) integral equations is proposed. The algorithm uses the multi-grid technique which allows to decrease the computational expanses. 3DRISM calculations for aqueous solutions of four compounds (argon, water, methane, methanol) on the different grids are performed in order to determine a dependence of the computational error on the parameters of the grid. It is shown that calculations on the grid with the step 0.05\Angstr and buffer 8\Angstr give the error of solvation free energy calculations less than 0.3 kcal/mol which is comparable to the accuracy of the experimental measurements. The performance of the algorithm is tested. It is shown that the proposed algorithm is in average more than 12 times faster than the standard Picard direct iteration method.
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