The antechamber's website has a tutorial http://amber.scripps.edu/antechamber/antechamber.html
For faster results, you can use AM1/BCC for partial charge determination; while keep Guassian's version running alongside. Later you will need to transform the topology from AMBER format to GROMACS. The amb2gmx.pl from E.J. Sorin shall help (http://chemistry.csulb.edu/ffamber/tools.html). Regards, Yang Ye On 9/29/2007 10:22 PM, Dechang Li wrote: > Dear gmx-users， > I want to use ANTECHAMBER & GAFF to generate the topology of a small > molecular(HIV-1 Protease inhibitor, Nelfinavir) for gromacs. > But It seems to be not so simple. Is there anyone who did the similar thing > before? Is there any tutorials? > > > > With best regards, > 2007-9-29 > > ========================================= > Dechang Li, PhD Candidate > Department of Engineering Mechanics > Tsinghua University > Beijing 100084 > PR China > > Tel: +86-10-62773779(O) > Email: [EMAIL PROTECTED] > ========================================= > > ------------------------------------------------------------------------ > > _______________________________________________ > 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 _______________________________________________ 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
