[gmx-users] Re: temperature
Roy.Roshko at ad.umanitoba.ca
Tue Apr 17 21:01:35 CEST 2012
Thank you, Mark
I will try the test that you suggest.
A related question about g_traj. If -ekr and -ekt report the KE of the
translational and rotational motion of a group, respectively, which implies
a rigid body decomposition, then I assume that the total KE calculated from
the sum of these two terms will be different from the full KE which is used
to calculate the temperature reported by the -ot option, since the rigid
body decomposition necessarily excludes any flexible internal motion.
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