Thank you Justin. What if we do not know the phase of the final result? of if we are in 2 phase region (gas-liquid)
On Sat, Mar 10, 2018 at 6:25 PM, Justin Lemkul <jalem...@vt.edu> wrote: > > > On 3/10/18 12:17 PM, Amin Rouy wrote: > >> Dear Gromacs people, >> >> I have a question please. >> >> In which condition we must use center of mass removal? Is that optional or >> necessary? >> > > Typically necessary. > > and how to know which mode (linear or angular) is better for our >> simulations? >> > > Linear is only for condensed-phase systems, angular is only for vacuum > simulations. > > -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.
