The effect of using a twin-range cut-off scheme for non-bonded interactions: Implications for force-field parameterization?,Journal of Chemical Theory and Computation

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The effect of using a twin-range cut-off scheme for non-bonded interactions: Implications for force-field parameterization?
Journal of Chemical Theory and Computation ( IF 5.7 ) Pub Date : 2020-08-19 , DOI: 10.1021/acs.jctc.0c00509
Matthias Diem ₁ , Chris Oostenbrink ₁

Affiliation

Recently, concerns have been voiced regarding the validity of the GROMOS force fields, being parametrized using a twin-range cutoff scheme, in which longer ranged nonbonded forces and energies are updated less frequently than shorter ranged ones. Here we demonstrate that the influence of such a scheme on the thermodynamic, structural, and dynamic properties used in the parametrization of the GROMOS force fields is minor. We find root-mean-square differences of maximally 0.5 kJ/mol for the solvation free energy and heat of vaporization and of maximally 0.4% for the density. Slightly larger differences are observed when switching from a group-based to an atom-based cutoff scheme. In cases where the twin-range cutoff scheme does result in minor differences compared to a single-range cutoff these are well within the deviation from the experimentally measured values.

中文翻译：

使用双范围截止方案对非键相互作用的影响：对力场参数化的影响？

最近，人们对 GROMOS 力场的有效性表示担忧，该力场使用双范围截止方案进行参数化，其中较长范围的非键合力和能量的更新频率低于较短范围的非键合力和能量。在这里，我们证明这种方案对 GROMOS 力场参数化中使用的热力学、结构和动力学特性的影响很小。我们发现溶剂化自由能和汽化热的均方根差最大为 0.5 kJ/mol，密度的均方根差最大为 0.4%。当从基于基团的截止方案切换到基于原子的截止方案时，会观察到稍大的差异。在双范围截止方案与单范围截止方案相比确实产生微小差异的情况下，这些差异完全在实验测量值的偏差范围内。

更新日期：2020-10-13

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