[gmx-users] ref_tau error message

[Marian Zlomislic]

Hi Maria,
In your .mdp file, how many different tc-grps have you specified?  For 
example, in my simulation of a peptide in octane, in water with ions, i have 
three tc-groups:
tc-grps     Protein  OCT   SOL_Cl
and so i also have 3 tau_t and ref_t groups:
tau_t   0.1   0.1   0.1
ref_t   300   300   300

These grps are defined by the list of atom numbers following each name (ie. 
[Protein], [OCT], and [SOL_Cl]) in my index file.

i hope that was helpful.
mz
 

Maria Sabaye Moghaddam <msabaye at gibbs.med.utoronto.ca> said:

> Thanks Xavier, but I don't know what that means.  That is I don't know
> where to look for this problem or how
> to fix it. I am very new with gromacs and I am following the steps 
> by reading the manual and the Getting Started.  I don't see much detail 
> about any of these there.  Can anyone help me with this?
> 
> Best,
> Maria.
> 
> 
> >
> >I am getting:
> >....
> >....
> >Making dummy/rest group for T-Coupling containing 2 elements
> >Fatal error: Not enough ref_t and tau_t values!
> >
> >changing the ref_t and tau_t values in name.mdp doesn't change the 
> >outcome.  Does anyone know what I should do?
> >
> That is probably because you have atoms not included in the different subset
> of atoms (group of atoms) included in the different baths of temperature.
> 
> XAvier
> 
> -- 
> ----------------------------------------------
> 
>    Xavier Periole - Ph.D.
> 
>    Dept. of Biophysical Chemistry / MD Group 
>    Univ. of Groningen
>    Nijenborgh 4
>    9747 AG Groningen
>    The Netherlands
> 
>    Tel: +31-503634329
>    Fax: +31-503634800
>    email: x.periole at chem.rug.nl
>    web-page: http://md.chem.rug.nl/~periole
>    
> ----------------------------------------------
> 
> 
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