I suppose I can calculate virial manually ... but thought there might be a glitch in the code when making a transition from 4.0 to 4.5. I sent an e-mail to gmx-developers.
Greg On Thu, Apr 26, 2012 at 1:00 PM, Justin A. Lemkul <jalem...@vt.edu> wrote: > > > On 4/26/12 12:36 PM, Yongchul Chung wrote: > >> Well, actually it has a meaning in the simulation that I am carrying out. >> >> > Ah, I remember a discussion about this some time ago and was recalling the > wrong side of it ;) What you're doing is relying on the virial to dictate > the pressure then. There have been a vast amount of changes between 4.0.7 > and 4.5.5 so hopefully someone who has been involved with such action will > know more. It could be a sneaky bug, but I'm not stating that with 100% > certainty. > > -Justin > > > -- > ==============================**========== > > 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<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<http://lists.gromacs.org/mailman/listinfo/gmx-users> > Please search the archive at http://www.gromacs.org/** > Support/Mailing_Lists/Search<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<http://www.gromacs.org/Support/Mailing_Lists> >
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