> Dear Mark, > > The problem is a little bit more complicated. I want to build topologies > for > dozens of non-peptide inhibitor prototypes using OPLS FF. Thus, if there > is a > way to build this by an automatic procedure it would save much time.
Well, if there was one, I might have mentioned it before :-) The difficulty is that assignment of atom type to arbitrary chemical species is a tricky pattern-recognition problem. Still, this must be something that programs like Autodock have to deal with, so you should have a look at such docking programs and see what they do. Otherwise, you could write such a program... :-) Mark _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.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 [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
