Quoting Sergio de Alencar <[EMAIL PROTECTED]>: > Dear folks, > > I apologize in advance for asking a question which might have been already > answered by the list. > > What I need is to do an energy minimization of an isolated drug using > GROMACS. I found out from a previous message that it is possibe to do using > the PRODRG server, but I wonder if it possible to do with GROMACS. > > Does anyone know how to do it ?
Just like you would anything else. Use the coordinates and topology from PRODRG (beware that the charges are likely unsatisfactory, and ffgmx is deprecated!) as input into grompp with an appropriate .mdp file for minimization. -Justin > > Thanks a lot > Sergio > > -- > Sérgio de Alencar, M.Sc > Bioinformatics PhD Student > Universidade Federal de Minas Gerais, Brazil > ======================================== Justin A. Lemkul Graduate Research Assistant Department of Biochemistry Virginia Tech Blacksburg, VA [EMAIL PROTECTED] | (540) 231-9080 http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/ ======================================== _______________________________________________ gmx-users mailing list [email protected] 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
