[gmx-users] water dynamics
jalemkul at vt.edu
Wed Sep 19 20:10:55 CEST 2012
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 A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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