CONSTANT TEMPERATURE MOLECULAR DYNAMICS OF A PROTEIN IN WATER BY HIGH-ORDER DECOMPOSITION OF THE LIOUVILLE OPERATOR
CONSTANT TEMPERATURE MOLECULAR DYNAMICS OF A PROTEIN IN WATER BY HIGH-ORDER DECOMPOSITION OF THE LIOUVILLE OPERATOR
复制标题
通过 LIOUVILLE 算子的高阶分解研究水中蛋白质的恒温分子动力学
DOI：
10.1063/1.476919
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发表时间：
1998
影响因子：
4.4
通讯作者：
A. Kidera
中科院分区：
文献类型：
--
作者：
H. Ishida;A. Kidera
在用于求解运动方程的算法中，辛积分器（SI）具有保存相空间体积并确保稳定模拟的优点。然而，在分子模拟中引入SI的显式公式仅适用于其哈密顿量由K（p）+V（q）描述的系统，其中动能K和势能V分别仅取决于动量p和坐标q。由于这种限制，显式SI积分器不能直接应用于恒温分子动力学（MD）模拟的Nose-Hoover运动方程。本文将指数Liouville算子的分解公式应用于Nose-Hoover方程，得到了一系列具有Nose-Hoover方程雅可比矩阵正确形式的恒温模拟积分器。这里研究的系统是液态水和水中的蛋白质。根据常数t的结果，
Among algorithms that are used to solve the equations of motion, the symplectic integrator (SI) has the advantage of conserving the phase space volume and ensuring a stable simulation. However, incorporating the explicit formula of the SI in a molecular simulation is feasible only for the systems whose Hamiltonian is described by K(p)+V(q), where the kinetic energy K and the potential energy V depend only on momenta p and coordinates q, respectively. Due to this limitation, explicit SI integrators cannot directly be applied to the Nose-Hoover equations of motion for the constant temperature molecular dynamics (MD) simulation. In this article, by applying the formula of the decomposition of the exponential Liouville operator to the Nose-Hoover equations, we have obtained a series of integrators for the constant temperature simulation which have the correct form of the Jacobian of the Nose-Hoover equations. The systems examined here are liquid water and a protein in water. From the results of the constant t...
影响因子：
3
作者：
WEINER, SJ;KOLLMAN, PA;CASE, DA
通讯作者：
CASE, DA