Thank you.
Best regards On Wed, Mar 7, 2018 at 1:38 PM, Justin Lemkul <jalem...@vt.edu> wrote: > > > On 3/7/18 6:24 AM, Faezeh Pousaneh wrote: > >> Dear Justin, >> >> I have 2 questions regarding your tutorial on Carbon Dioxide in this link: >> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx >> -tutorials/vsites/index.html >> >> 1- I see that in your simple simulation you use no boundary conditions, >> pbc=no, should it be always so for this model? >> >> 2- You use >> comm-mode = angular, >> is that necessary? >> > > The simulation is a simple gas-phase system, which does not use PBC and > hence requires angular COM motion removal. > > -Justin > > -- > ================================================== > > Justin A. Lemkul, Ph.D. > Assistant Professor > Virginia Tech Department of Biochemistry > > 303 Engel Hall > 340 West Campus Dr. > Blacksburg, VA 24061 > > jalem...@vt.edu | (540) 231-3129 > http://www.biochem.vt.edu/people/faculty/JustinLemkul.html > > ================================================== > > -- > Gromacs Users mailing list > > * Please search the archive at http://www.gromacs.org/Support > /Mailing_Lists/GMX-Users_List before posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send a mail to gmx-users-requ...@gromacs.org. > -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
