Size-Consistent Multipartitioning QM/MM: A Stable and Efficient Adaptive QM/MM Method
Size-Consistent Multipartitioning QM/MM: A Stable and Efficient Adaptive QM/MM Method
复制标题
DOI：
10.1021/ct5005593
复制
发表时间：
2014-10-01
影响因子：
5.5
通讯作者：
Elstner, Marcus
中科院分区：
文献类型：
--
作者：
Watanabe, Hiroshi C.;Kubar, Tomas;Elstner, Marcus
我们提出了一种新的自适应QM/MM方法，即尺寸一致的多分区（SCMP） QM/MM方案，该方案能够实现稳定且计算效率高的QM/MM模拟。为了(1)实现QM/MM的平滑切换，(2)引入守恒量（总能量，哈密顿量），(3)避免QM/MM边界上虚假的人为力，(4)允许有效的并行实现，采用一种新的自适应方案考虑了QM和MM区域大小相同的若干分区。对“MM水中的QM水”进行的基准模拟表明，节能可以显著提高，计算效率也可以处理更大的QM区域，而以前的方法必须面对难以解决的计算机时间增加问题。
We propose a new adaptive QM/MM method, the size-consistent multipartitioning (SCMP) QM/MM scheme, which enables stable and computationally efficient QM/MM simulations. A number of partitionings with identical size of the QM and the MM regions are considered with a new adaptive scheme in order to (1) realize smooth QM/MM switching, (2) introduce a conserved quantity (total energy, Hamiltonian), (3) avoid spurious artificial forces on the QM/MM border, and (4) allow for an efficient parallel implementation. Benchmark simulations performed for "QM water in MM water" show that energy conservation can be significantly improved and the computational efficiency allows treating also larger QM regions, for which previous methods had to face an intractable increase in computer time.