This seems odd. If a value fluctuates between -400 and +400, how can the average be outside the range?
Warren Gallin On 2011-01-20, at 3:24 PM, Denny Frost wrote: > from -1000 to 1000, depending on the system. The simulation box is 8x8x8 nm > (roughly) and contains about 12,000 atoms > > On Thu, Jan 20, 2011 at 3:09 PM, Justin A. Lemkul <jalem...@vt.edu> wrote: > > > Denny Frost wrote: > I am running a variety of NPT simulations with polar, non-polar, and ionic > compounds. Although my results for density agree well with experimental > values, the pressures I get from g_energy are off by 1 to 3 orders of > magnitude. In the log file, the pressure fluctuates around a lot from -400 > to 400 bar, which seems to be normal according to other posts on this list, > but the average (which is what g_energy gives me) is not 1.0 bar, as I > specified. Does anyone know how to correct this problem? > > > What is the average value you're getting? How long are your simulations? > > -Justin > > > Pressure coupling parameters: > Pcoupl = berendsen > pcoupltype = isotropic > tau_p = 1.0 > ref_p = 1.0 > compressibility = 4.5e-5 > > > -- > ======================================== > > 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 > > -- > 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
