Hi, Yes, you said that before. But I asked what range it worked over, ie what range of cutoff.
Mark On Sat, Jan 20, 2018, 17:15 Faezeh Pousaneh <fpoosa...@gmail.com> wrote: > Hi Mark, > > For rlist=rcut-off (max one) it works correctly, but as soon as rlist> > rcut-off it fails and gives different energies. Which I do not understand > why. In principle, there is nothing going on after cut-off in potentials. > > > > > Best regards > > > On Sat, Jan 20, 2018 at 1:13 AM, Mark Abraham <mark.j.abra...@gmail.com> > wrote: > > > Hi, > > > > There could be. But over what range does your table work correctly? What > do > > you get when you have a two particle system at various displacements? > > > > Mark > > > > On Fri, Jan 19, 2018, 23:59 Faezeh Pousaneh <fpoosa...@gmail.com> wrote: > > > > > Dear Mark, > > > > > > Thank you, however, the problem occurs when 'table' is used. For > > > vdWtype=not-user the energies are OK and the same for both cases, as I > > > mentioned. So I guess there should be something wrong in the way > Gromacs > > > interpolates the table with cutoffs and rlist. > > > > > > Best regards > > > > > > > > > > > > Best regards > > > > > > > > > On Fri, Jan 19, 2018 at 8:09 PM, Mark Abraham < > mark.j.abra...@gmail.com> > > > wrote: > > > > > > > Hi, > > > > > > > > With the group scheme, when you choose nstlist > 1 then you get a > list > > of > > > > all the groups that satisfy rlist, whatever it is, and continue to > use > > > that > > > > list for the whole lifetime. If you chose rlist==rcoulomb, then > > rcoulomb > > > is > > > > never considered again, because you chose to use an unbuffered list. > > But > > > > with rlist > rcoulomb, you chose the list to have interactions that > are > > > not > > > > within rcoulomb, so every interaction is checked at every step for > > > whether > > > > it is within rcoulomb, before including it. That's slower to run, > but a > > > > better approach. And of course you can't expect them to compute the > > same > > > > numbers, particularly if things move fast relative to the buffer size > > and > > > > list lifetime. > > > > > > > > The Verlet scheme defaults do a good job of automating all this, but > as > > > you > > > > know, there's not yet support for tabulated interactions. > > > > > > > > Mark > > > > > > > > On Fri, Jan 19, 2018, 14:25 Faezeh Pousaneh <fpoosa...@gmail.com> > > wrote: > > > > > > > > > Hi, > > > > > > > > > > I run a simple example using Table,6,12 (for LJ) with vdW type= > user. > > > > Then > > > > > group scheme should be chosen. > > > > > > > > > > In results, I got different LJ energies when I set rlist=rcoulomb > and > > > > > rlist>rcoulomb (which is allowed in this scheme). I see in the > manual > > > > that > > > > > with group scheme that can be happen. But I do not find how to get > > rid > > > of > > > > > the differences in energies? or which rlist is the case. > > > > > > > > > > However, when I run with vdW type= cutoff for both rlist > > > rlist=rcoulomb > > > > > and rlist>rcoulomb with group scheme I get similar results. > > > > > > > > > > Best regards > > > > > -- > > > > > Gromacs Users mailing list > > > > > > > > > > * Please search the archive at > > > > > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > > > > > posting! > > > > > > > > > > * Can't post? 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