Hi all, Thank you for the reply. The answer I got for the second question about table-extension, I understand and agree with that.
Regarding my first question I asked, I did not get any error with grompp even when I tried rlist=rvdw=2.0 and rcoulomb=0. For this I used the no cut-off conditions which I have mentioned below in my previous e-mail. I am using Gromacs-4.0.7. Any further suggestions or comments will be very helpful. Thank you, -Swarnendu On Thu, Mar 24, 2011 at 12:17 AM, Mark Abraham <mark.abra...@anu.edu.au>wrote: > 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 > > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > Please don't post (un)subscribe requests to the list. Use the www interface > or send it to gmx-users-requ...@gromacs.org. > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists >
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