Comment on "Efficient stress relaxation in molecular dynamics simulations of semiflexible n-alkanes" - art. no. 028701

Contrary to the findings of Mulders, Toxvaerd, and Kneller [Phys. Rev. E 58 , 6766 (1998)] (MTK), we are unable to discern any difference in the behavi or of long chain alkanes simulated by molecular dynamics at constant pressu re using either atomic or molecular scaling schemes. This result confirms o ur previous study [M. Marchi and P. Procacci, J. Chem. Phys. 109, 5194 (199 8)] on hydrated proteins published at the same time as the MTK's paper. Thi s Comment indicates that errors in the calculation of the pressure tensor m ight be responsible for at least a part of the MTKs results.