Comment on “Efficient stress relaxation in molecular dynamics simulations of semiflexible n-alkanes” [Phys. Rev. E. 58, 6766 (1998)]

Abstract

Contrary to the findings of Mülders, Toxvaerd, and Kneller [Phys. Rev. E 58, 6766 (1998)] (MTK), we are unable to discern any difference in the behavior of long chain alkanes simulated by molecular dynamics at constant pressure using either atomic or molecular scaling schemes. This result confirms our previous study [M. Marchi and P. Procacci, J. Chem. Phys. 109, 5194 (1998)] on hydrated proteins published at the same time as the MTK’s paper. This Comment indicates that errors in the calculation of the pressure tensor might be responsible for at least a part of the MTKs results. © 2001 The American Physical Society.