[gmx-users] No cut-off

[Itamar Kass]

Hi Swarnendu,

grompp will return errer unless rlist=rcoulomb=rvdw=0, so you should 
stick to it.

Cheers,
Itamar

On 24/03/11 1:13 PM, Swarnendu Tripathi wrote:
> Hello everybody,
>
> I want to use the no cut-off option in gromacs for the electrostatic 
> interactions. In manual it says for this I need to define: pbc=no; 
> nstlist=0; ns-type=simple and rlist=rcoulomb=rvdw=0 in the .mdp file.
>
> My questions are:
>
> 1. If I choose rcoulomb=0 and rlist=rvdw=2.0 is that a problem? Do you 
> always recommend to use rlist=rcoulomb=rvdw=0 for no cut-off option?
>
> 2. How  should I choose the table-extension parameter now? Before, 
> with pbc=xyz (with cut-off) I used table-extension=rvdw+1/2*length of 
> the longest diagonal of the box (approximately). I am also using a 
> tabulated potential.
>
> Thank you,
>
> -Swarnendu

-- 


"In theory, there is no difference between theory and practice. But, in practice, there is." - Jan L.A. van de Snepscheut

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