[gmx-users] Re: No Temperature Coupling to protein (Justin A. Lemkul)
Ricardo O. S. Soares
ross_usp at yahoo.com.br
Fri Apr 23 00:04:48 CEST 2010
Oh yes I see, thanks Justin!
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 :)
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.
ross_usp at yahoo.com.br,rsoares at fcfrp.usp.br
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