On 24/03/2011 1:34 PM, Itamar Kass wrote:
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.
Since there is effectively no box once pbc=no, your tables need only be
as long as the longest possible interaction, plus some margin for when
the structure rearranges.
Mark
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