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
===========================================
| Itamar Kass, Ph.D.
| Postdoctoral Research Fellow
|
| Department of Biochemistry and Molecular Biology
| Building 77 Clayton Campus
| Wellington Road
| Monash University,
| Victoria 3800
| Australia
|
| Tel: +61 3 9902 9376
| Fax: +61 3 9902 9500
| E-mail: itamar.k...@monash.edu
============================================
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