On 9/19/12 4:10 PM, Eduardo Oliveira wrote:
As i suspected. But I still don't know how to set this thing up. Should i repeat
the values on the same line? I don't care about accuracy this time as it is
just a test for further analysis
Yes, it is standard (and most logical) to set all values of tau_t and ref_t to
the same numbers, i.e. all 0.1 for tau_t and all 310 for ref_t.
-Justin
--------------------------------------------------------------------------------
*De:* Justin Lemkul <jalem...@vt.edu>
*Para:* Eduardo Oliveira <eduardo...@yahoo.com.br>; Discussion list for GROMACS
users <gmx-users@gromacs.org>
*Enviadas:* Quarta-feira, 19 de Setembro de 2012 15:10
*Assunto:* Re: [gmx-users] water dynamics
On 9/19/12 1:41 PM, Eduardo Oliveira wrote:
> Hi all,
>
> I was preparing my system for a simulation and after using grompp i got the
following message:
>
> Fatal error:
> Invalid T coupling input: 2 groups, 1 ref_t values and 1 tau_t values
> For more information and tips for troubleshooting, please check the GROMACS
>
> for more information here goes the mdp file:
> Tcoupl = V-rescale ;berendsen
You have two groups for coupling...
> tc-grps = Protein Non-Protein
and only one set of settings:
> tau-t = .1
> ref-t = 310
Each group controlled by its own thermostat requires its own value of tau_t and
ref_t. Two groups = two values.
-Justin
-- ========================================
Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
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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