An efficient real space multigrid OM/MM electrostatic coupling
An efficient real space multigrid OM/MM electrostatic coupling
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DOI：
10.1021/ct050123f
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发表时间：
2005-11-01
影响因子：
5.5
通讯作者：
Parrinello, M
中科院分区：
文献类型：
--
作者：
Laino, T;Mohamed, F;Parrinello, M
一个流行的策略来模拟量子化学效应很重要的大型系统是使用混合量子力学/分子力学方法（QM/MM）。虽然在QM部分中求解薛定谔方程的成本是这些计算的瓶颈，但评估QM和MM部分之间的库仑相互作用是令人惊讶的昂贵。事实上，它可以像解决QM部分一样耗时。我们在这里提出了一种新的真实的空间多重网格方法，非常有效地处理库仑相互作用，并实现它的CP 2K代码。这种新颖的方案将这部分计算的成本降低了2个数量级。该方法不需要非常精细的调整或可调的参数，它是相当准确的，导致具有非常好的能量守恒的动态。我们将我们的算法的有效性与模拟水和两性离子二肽在水中的溶剂化。
A popular strategy for simulating large systems where quantum chemical effects are important is the use of mixed quantum mechanical/molecular mechanics methods (QM/MM). While the cost of solving the Schrodinger equation in the QM part is the bottleneck of these calculations, evaluating the Coulomb interaction between the QM and the MM part is surprisingly expensive. In fact it can be just as time-consuming as solving the QM part. We present here a novel real space multigrid approach that handles Coulomb interactions very effectively and implement it in the CP2K code. This novel scheme cuts the cost of this part of the calculation by 2 orders of magnitude. The method does not need very fine-tuning or adjustable parameters, and it is quite accurate, leading to a dynamics with very good energy conservation. We exemplify the validity of our algorithms with simulations of water and of a zwitterionic dipeptide solvated in water.