I am extremely sorry for spaming the mail box. It was quite unintentionally. Believe me I was getting the following error every time while sending the mail.
Final-Recipient: rfc822; jaanus.k...@eesti.ee Action: failed Status: 5.0.0 Diagnostic-Code: X-Postfix; mail forwarding loop for jaanus.k...@eesti.ee Tarak ---------- Forwarded message ---------- From: tarak karmakar <tarak20...@gmail.com> To: Discussion list for GROMACS users <gmx-users@gromacs.org> Cc: Date: Fri, 17 May 2013 15:50:25 +0530 Subject: Re: [gmx-users] Inconsistent results in different clusters and cores On Fri, May 17, 2013 at 5:36 PM, Mark Abraham <mark.j.abra...@gmail.com> wrote: > On Fri, May 17, 2013 at 1:23 PM, Justin Lemkul <jalem...@vt.edu> wrote: > >> >> >> On 5/17/13 6:20 AM, tarak karmakar wrote: >> >>> I have read the 'implementation of charmm in gromacs' by bjelkmar, >>> JCTC. There they have used following cut-offs >>> coulombtype=PME >>> rcoulomb=1.2 >>> vdwtype=switch >>> rvdw=1.2 >>> rvdw-switch=1.0 >>> >>> I am not sure about rlist. >>> >>> >> It's really unnecessary to spam the list with a dozen requests that ask >> the same question. >> >> By definition, with PME, rlist = rcoulomb. For CHARMM, use rlistlong = >> 1.4; the message that is printed below is an error that has been fixed in >> newer versions. > > > Are you sure? Looking at the logic in src/mdlib/read_ir.c, I could not see > how Tarak's input could have led (correctly) to that note from grompp. I am > thinking that > https://github.com/gromacs/gromacs/blob/release-4-5-patches/src/kernel/readir.c#L170 > is > setting rlistlong = rlist, and so > https://github.com/gromacs/gromacs/blob/release-4-5-patches/src/kernel/readir.c#L586 > gets > double-crossed. > > (Note that http://redmine.gromacs.org/issues/1164 pertained to a slightly > different issue.) > > 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 -- 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
