Hello, Thanks for the reply.
So, can I think that when I set rcoulomb > rlist then the Coulomb (LR) energy term is providing some kind of correction over the Coulomb (SR) energy term. -Swarnendu On Thu, Oct 21, 2010 at 4:39 PM, Justin A. Lemkul <jalem...@vt.edu> wrote: > > > Swarnendu Tripathi wrote: > >> Dear gromacs users, >> >> In section 4.6.3 of gromacs 4 manual it says ``... the interactions >> between pairs that do not fall within rlist but do fall within >> max(rcoulomb,rvdw) are computed during neighbor search (NS), and the forces >> and energy are stored separately, and added to short-range forces at every >> time step between successive NS.'' >> >> Now I find that if I use rlist (= rvdw) = rcoulomb then I only have >> Coulomb (SR) values in the md.log file but if I use rlist (= rvdw) < >> rcoulomb then I get both Coulomb (SR) and Coulomb (LR) values in the md.log. >> In both cases I have assigned vdwtype=user and also rcoulomb=user for a >> tabulated potential that I use. >> Now, my question is how in the second case when rlist < rcoulomb I am >> getting the Coulomb (LR) values in md.log? Particularly, I want to know >> > > You have twin-range interactions. Some interactions do not occur within > rlist, but occur within rcoulomb, which is beyond rlist. This is exactly > the case stated in the manual. If rlist = rvdw, then max(rvdw,rcoulomb) > finds that rcoulomb is larger than rvdw and thus defines the outer bound of > the twin-range setup. > > > how the Coulomb (LR) is calculated? Is it calculated in the same way as >> Coulomb (SR) and simply denoted as Coulomb (LR), since rlist < >> > > Probably in the same was as Coulomb (SR), but with the frequency described > in the manual. > > > rcoulomb? Or, in this case it is suggested that I should always use >> rlist=rcoulomb. >> >> > Using rlist=rcoulomb is fairly common for many force fields, but whether or > not this is required for your model is up to you. > > -Justin > > > Any suggestion is appreciated and thanks in advance. >> >> -Swarnendu >> >> > -- > ======================================== > > Justin A. Lemkul > Ph.D. Candidate > ICTAS Doctoral Scholar > MILES-IGERT Trainee > Department of Biochemistry > Virginia Tech > Blacksburg, VA > jalemkul[at]vt.edu | (540) 231-9080 > http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin > > ======================================== > -- > 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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