[gmx-users] No cut-off
stripat1 at kent.edu
Thu Mar 24 03:13:31 CET 2011
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.
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