[gmx-users] temperature of different atom groups in the system

Justin A. Lemkul jalemkul at vt.edu
Tue Jan 11 19:20:35 CET 2011

Vitaly Chaban wrote:
> Hi all,
> Is there a trick to analyze the temperatures of the atom groups if
> they are not coupled separately? E.g. when the whole system is
> T-coupled as the only group, can one determine the temperature
> evolution for its parts?

You can use g_traj -ot, but as the help information warns, if constraints are 
applied, you must manually correct for this effect.


> Thank You.
> =========================
> Dr. Vitaly V. Chaban, Ph.D.
> Department of Chemistry
> University of Rochester
> Rochester, New York 14627-0216
> The United States of America
> =========================


Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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