hi all, i am interested in doing full ab initio molecular dynamics using gromacs, coupled to either GAMESS or Gaussian. i am not interested in using any single or multilayer QM/MM scheme. it doesn't appear that gromacs supports a full QM system. does anyone know the origin of this limitation? or, perhaps any easy ways/tricks around it?
traditionally i would do this with other software, though i am interested specifically in doing parallel tempering work at the ab initio level, and gromacs is a good fit. secondly, information on coupling gromacs to GAMESS or Gaussian is sparse. any links to known documentation would be welcome! thanks in advance, anthony -- Anthony B. Costa Purdue University Department of Chemistry 560 Oval Drive, #365 West Lafayette, IN 47907 _______________________________________________ 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
