Quoting Robert Fenwick <[EMAIL PROTECTED]>: > > Dear all, > > I have now prepared what I think are the necessary lines for entry > into the ffG43a1.rtp file for GTP, however I was wanting a quick way > to test what I have done. Again I am open to suggestions. > Specifically I want to ensure that I have added sufficient bonds and > angles for the molecule and that I have not defined any of the > parameters more than once. I am quite happy to send on my files, if > someone would like to help, basically my approach has been to > cannibalise the ATP, AED and GUA files. > > Is there a simple way to produce a .gro or .pdb file from my altered > ffG43a1.rtp?
I don't think you can make a structure from just an .rtp entry, but you could always draw the molecule with PRODRG to get the structure file, and then make adjust the atom names such that are the same as those in the .rtp, and proceed from there. -Justin > > > Cheers, > > > > Bryn > _______________________________________________ > 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 > ======================================== 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
