AVOIDING SINGULARITIES AND NUMERICAL INSTABILITIES IN FREE-ENERGY CALCULATIONS BASED ON MOLECULAR SIMULATIONS
AVOIDING SINGULARITIES AND NUMERICAL INSTABILITIES IN FREE-ENERGY CALCULATIONS BASED ON MOLECULAR SIMULATIONS
复制标题
DOI：
10.1016/0009-2614(94)00397-1
复制
发表时间：
1994-06-03
影响因子：
2.8
通讯作者：
VANGUNSTEREN, WF
中科院分区：
文献类型：
--
作者：
BEUTLER, TC;MARK, AE;VANGUNSTEREN, WF
提出了一种简单、通用且数值稳定的方法，用于避免在基于计算机模拟的自由能计算中当原子或相互作用位点产生或消失时通常会出现的奇异性。讨论了在蒙特卡罗或分子动力学模拟中出现这种奇异性和数值不稳定性的根源，以及当前用于避免此类困难的技术的有限精度。
A simple, general and numerically stable approach for avoiding the singularities which generally occur when atoms or interaction sites are created or annihilated in free energy calculations based on computer simulations is presented. The origin of such singularities and numerical instabilities occurring in Monte Carlo or molecular dynamics simulations is discussed, as is the limited accuracy of the techniques currently used to avoid such difficulties.