Open AccessThe Effect of Using a Twin-Range Cutoff Scheme for Nonbonded Interactions: Implications for Force-Field Parametrization?
Author(s) -
Matthias Diem,
Chris Oostenbrink
Publication year - 2020
Publication title -
journal of chemical theory and computation
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 2.001
H-Index - 185
eISSN - 1549-9626
pISSN - 1549-9618
DOI - 10.1021/acs.jctc.0c00509
Subject(s) - cutoff , force field (fiction) , parametrization (atmospheric modeling) , range (aeronautics) , solvation , physics , vaporization , molecular dynamics , statistical physics , molecular physics , thermodynamics , materials science , ion , quantum mechanics , composite material , radiative transfer
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.