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 >
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