[gmx-users] water dynamics

[Justin Lemkul]

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

-- 
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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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