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

[Justin A. Lemkul]

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.

-Justin

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

-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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