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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