Yes, that is what i thought too. I have one or two things to check, then will report my results.
I have been calculating latent heat of vaporisation for a series of alkanes, and the answer is different. Been trying to work out why, if dime setting are wrong etc. Will post my results early next week. ________________________________________ From: gmx-users-boun...@gromacs.org [gmx-users-boun...@gromacs.org] on behalf of Mark Abraham [mark.j.abra...@gmail.com] Sent: 30 May 2013 21:31 To: Vitaly Chaban; Discussion list for GROMACS users Subject: Re: [gmx-users] Difference between the electrostatic treatments PME/Cut-offs and Reaction Field Things should be identical - any quantity computed from a zero charge has to be zero :-). Mark On Thu, May 30, 2013 at 1:26 PM, Dr. Vitaly Chaban <vvcha...@gmail.com>wrote: > Hmmm... > > And what does the observed difference look like, numerically? > > > > > > On Thu, May 30, 2013 at 10:14 AM, Mark Abraham <mark.j.abra...@gmail.com > >wrote: > > > No charges = no problem. You can trivially test this yourself with mdrun > > -rerun ;-) Manual 4.1.4 talks about what RF is doing. > > > > Mark > > > > > > On Thu, May 30, 2013 at 6:38 AM, Dallas Warren <dallas.war...@monash.edu > > >wrote: > > > > > In a system that has no charges, should we observe a difference between > > > simulations using PME/Cut-offs or Reaction Field? > > > > > > >From my understanding there should not be, since there are no charges > > > which treatment you use shouldn't' make a difference. > > > > > > However, it does and I am trying to work out why. > > > > > > Any suggestions on the reason? > > > > > > What is it that Reaction Field is doing, does it influence anything > other > > > than long range charge interactions? > > > > > > Catch ya, > > > > > > Dr. Dallas Warren > > > Drug Discovery Biology > > > Monash Institute of Pharmaceutical Sciences, Monash University > > > 381 Royal Parade, Parkville VIC 3052 > > > dallas.war...@monash.edu > > > +61 3 9903 9304 > > > --------------------------------- > > > When the only tool you own is a hammer, every problem begins to > resemble > > a > > > nail. > > > -- > > > 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 > > > -- > 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 -- 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
