500ps simulations. Yes everything is immersed in a bath of water. Can you please elaborate a little more as to why do you doubt semiisotropic coupling may not be necessary?
On Wed, Sep 11, 2013 at 9:05 AM, Justin Lemkul <jalem...@vt.edu> wrote: > > > On 9/11/13 9:01 AM, HANNIBAL LECTER wrote: > >> I am trying to simulate a peptide inside a nanotube and using isotropic >> pressure coupling for the system. The nanotube is immersed in a cuboidal >> box of water and aligned along the z direction of the box. >> >> The XX, YY components of the stress tensor are about ~570 bars and the ZZ >> component is about -1179 yielding a total pressure of about 2 bars whereas >> my set pressure is ~1.01325 bars. Is this okay or should I be using >> semiisotropic coupling? >> >> > Over how long a time period are these values? If everything is immersed > in a bath of water, I doubt semiisotropic coupling is necessary. > > -Justin > > -- > ==============================**==================== > > Justin A. Lemkul, Ph.D. > Postdoctoral Fellow > > Department of Pharmaceutical Sciences > School of Pharmacy > Health Sciences Facility II, Room 601 > University of Maryland, Baltimore > 20 Penn St. > Baltimore, MD 21201 > > jalemkul@outerbanks.umaryland.**edu <jalem...@outerbanks.umaryland.edu> | > (410) > 706-7441 > > ==============================**==================== > -- > 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> > -- 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
