Which QM method in Gromacs are you using? On Tue, May 10, 2011 at 5:41 PM, Yao Yao <ya...@ymail.com> wrote:
> Hi gmxers, > > I am just wondering how to give a linking atom's coordinates in a qmmm > calculation generally. > Would it be normal to take an arithmetic average of two neighboring > qmmm-layer-bonding atoms' coordinates? > > Thanks, > > Yao > > > > -- > 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 > -- P. K. Biswas, PhD Laboratory of Biomolecular Modeling and Simulation Assistant Professor, & Interim Chair Department of Physics, Tougaloo College
-- 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
