[gmx-users] water dynamics

[Justin Lemkul]

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 <jalemkul at vt.edu>
> *Para:* Eduardo Oliveira <eduardobio at yahoo.com.br>; Discussion list for GROMACS
> users <gmx-users at 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

========================================