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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