Dear all,
I wonder if the drift velocity has been removed from calculating the temperature for a non-equilibrium MD in which a directional movement for a group exists due to external force applied. One paper, entitled "Why are carbon nanotubes fast transporters of water?" (Joseph and Aluru, Nano Letters, web release version in Feb. 2008), mentioned that "the mean axial velocity of water was subtracted from the axial component of the velocity of each water molecule as implemented in ref 20." Here the ref 20 is the one (Lindahl et al., Gromacs 3.0: a package for molecular simulation and trajectory analysis. J Mol Model, 2001, 7:306-317). Unfortunately I did not find such information in ref 20. Anyone can tell me the clear answer on this? Thanks, Zhongqiao
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