Marchenko A O, Soloveĭ A B, Lobyshev V I
Biofizika. 2013 Jan-Feb;58(1):27-35.
The algorithm for the arrangement of hydrogen atoms in twist-hexacycle parametric structures of bound water is developed. The calculation of energetic properties is carried out using the TIP3P and Poltev-Malenkov potentials. Optimization of energy for these structures is fulfilled.
开发了结合水的扭曲六环参数结构中氢原子排列的算法。使用TIP3P和波尔捷夫-马连科夫势进行能量性质的计算。对这些结构进行了能量优化。
