[gmx-users] Wheter the drift velocity has been removed from calculating the temperature?
zhongqiao_hu at nus.edu.sg
Tue Feb 12 08:02:52 CET 2008
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?
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