[gmx-users] No cut-off

Mark Abraham Mark.Abraham at anu.edu.au
Thu Mar 24 05:17:03 CET 2011

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.


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