Hi Fancy, The following link shows the change from p-cresol to Toluene. So follow the steps in the same by converting threonine to methionine.
http://compbio.chemistry.uq.edu.au/education/Free-Energy_Course/0.introduction.html Regards Sai 2010/6/5 fancy2012 <fancy2...@yeah.net> > Dear GMX users, > > I want to calculate the relative binding free energy between a small > molecule binding to a protein of Wild Type and Thr -> Met using TI, so how > should I prepare the topology files of the protein using for TI > calculation? Any suggestions will be highly appreciated? > > All the best, > fancy > > -- > 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 >
-- 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