Quoting Mattia Sturlese <[EMAIL PROTECTED]>: > Dear all, > I have a protein with an oxidated Cys( to sulfinic acid) , this > residue is not present in the residue database. I use PRODGR to obtain > the .itp file of the residue but I don't start grompp ....
Be aware that the charges given by PRODRG are often unsatisfactory, and usually (if not always) require refining. > > How I insert this residue in the rtp file?? I trying insert the > parameters manually but I have explicit data of angles, bond, dihedral > and impropers....but ffG43a use Gromos Type definition as ga_XX or > gb_XX...... Where i find a database of this gromos type? Or How I can > insert my .itp file ? Use the other entries in the .rtp file as a guide. Bonded parameters are found in ffG43a1bon.itp. -Justin > > Thanks folk!! > Mattia Sturlese > > _______________________________________________ > 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 > ======================================== 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 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
