Ricardo O. S. Soares wrote:
Hi gmx users,
I'd like to run a test simulation, in which the temperature coupling
is not on for the protein, yet active for the solvent and ions. If I
specify in the tc-grps only "Non-protein", the grompp complains (Fatal
error) that there are some atoms (the ones of the protein) out of the
coupling group. Is there a way to do that in gromacs?
Per the manual, in the entry for tau_t: "time constant for coupling (one for
each group in tc_grps), 0 means no temperature coupling"
Whether or not this has any physical significance will depend on your purpose,
but as long as all the atoms are actually accounted for, Gromacs will let you
play around with the thermostats pretty flexibly :)
-Justin
Thanks.
////
---
Ricardo O. S. Soares , MsC.
Group of Biological Physics - Department of Physics & Chemistry
Faculty of Pharmaceutical Sciences at Ribeirão Preto - University of São
Paulo.
Av.do Café, S/N - ZIP:14040-903 - Ribeirão Preto, São Paulo, Brazil.
Phone: +55 16 36024840.
[email protected],[email protected]
--
========================================
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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