On Wed, Jun 17, 2009 at 06:57:24AM -0400, Justin A. Lemkul wrote: > > The .mdp file seems reasonable. QM charges are not necessarily the end > result in Gromos parameterization. In fact, such calculations are often > unnecessary. In my experience, assigning charges based on functional groups > already present in the force field is often a reasonable starting point. > But in any case, you must always verify your results and, in the end, > follow the same parameterization scheme as the original force field (which, > in the case of the Gromos force fields, does not include QM charge > calculations).
I've run hundreds of QM charge calculations. in many cases, they are remarkably similar to the gromos charges... cheers, marc _______________________________________________ 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/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/mailing_lists/users.php
