[gmx-users] No cut-off
itamar.kass at monash.edu
Thu Mar 24 03:34:40 CET 2011
grompp will return errer unless rlist=rcoulomb=rvdw=0, so you should
stick to it.
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,
"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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