Hello, I'm trying to do a normal modes analysis on a large crystalline system (~100,000 atoms of MgO). I expected the hessian to be (300,000x300,000), or NDIM*natoms, but by poking around in the source code a *little*, I can see that the Hessian is made only by the atom types, not by the actual atoms. Is there a way to do it based on individual atoms? I've tried looking for examples on how to do this, but all the links I can find to details are broken.
Thanks, Adriaan Riet -- 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.
