Hi William, did you look at Gerrits homepage http://www.mpibpc.mpg.de/groups/grubmueller/start/people/ggroenh/qmmm.html you can further check out qmmm.c qm_gaussian.c in src/mdlib Best, Lars
> I was wondering about the QM/MM implementation in GROMACS. I want to > use the QM program ORCA by Dr. Neese, but there is little documentation > about how GROMACS interfaces with the selected (supported) QM > program(s). I read somewhere there was an API for this but have not > found any more info. If anyone could point me in the right direction so > I can try to edit the source for my needs that would be great. > > P.S. I need to use ORCA to do EPR parameter calculations, which the > supported QM programs are not able to do (at the level I need to). > -- > > William M. Ames > ======================= > Graduate Fellow > University of Iowa > Chemistry Department > Iowa City, IA 52242 > Larsen Group: 177 CB > [EMAIL PROTECTED] > (319) 335-0512 > ======================= > > Get Thunderbird <http://www.mozilla.org/products/thunderbird/>Linux > Power <http://www.linux.org/> > _______________________________________________ > gmx-users mailing list gmx-users@gromacs.org > http://www.gromacs.org/mailman/listinfo/gmx-users > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to [EMAIL PROTECTED] > Can't post? Read http://www.gromacs.org/mailing_lists/users.php _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
