[gmx-users] problems with reaction field

[hugo verli]

Hi,

I tried David suggestion to use Reaction-Field instead of Generalized, but the
same errors occured with values of tau_p from 1 to 20 ps in two distinct
protein systems. However, using values of rlist = 1.2, rcoulomb = 1.6 , and
rvdw = 1.6 both simulations work fine. Regarding Anton comments, I did not
observe any artefacts, at least for now.

Many thanks for the comments,

Hugo.

> > On Fri, 2003-09-19 at 17:37, hugo verli wrote:
> > 
> >>Hi to all,
> >>og              =  100
> >>
> >>>nstenergy           =  100
> >>>nstlist             =  10
> >>>ns_type             =  grid
> >>>coulombtype         =  Generalized-Reaction-Field
> >>>rlist               =  0.9
> > 
> > 
> > Please use normal Reaction-Field instead of generalized.
> 
> Also, I noticed you use separate t-coupling for solvent, ions,
> protein and ligand, which I could guess may give artefacts in
> combination with cut-offs?
> 
> -- 
> Groetjes,
> 
> Anton

MSc. Hugo Verli
Centro de Biotecnologia
Universidade Federal do Rio Grande do Sul