[gmx-users] Re: temperature

[Roy]

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.
Correct?

Roy   

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