In God We Trust Hello Dear raja I think that the charges in itp of Gromacs don't match with charges in Autodock.Becase the total charge in Autodock is zero ,but the total charges in itp of Gromacs are not zero ,then you can't use gromacs charge for Autodock. Sincerely yours Karim Mahnam Institute of Biochemistry and Biophysics (IBB) Tehran University P.O.box 13145-1384 Tehran Iran http://www.ibb.ut.ac.ir/
-----Original Message----- From: Mark Abraham <[EMAIL PROTECTED]> To: Discussion list for GROMACS users <[email protected]> Date: Tue, 28 Nov 2006 12:47:14 +1100 Subject: Re: [gmx-users] Script for coverting ITP and gro file to Autodock pdbqs > raja wrote: > > Hi gmxions, > > I want to use charge information contained in itp file produced in > > gromacs for docking purpose (Autodock). Kindly share a script if > anyone > > written to convert information content from gromacs protein's itp > (for > > charge) and gro (coordinate) information to autodock pdbqs or pdbq > > formated one. > > This sounds like a good exercise for learning how to use Perl. Get the > file format descriptions and read a few chapters of a Perl reference. > > Mark > _______________________________________________ > gmx-users mailing list [email protected] > http://www.gromacs.org/mailman/listinfo/gmx-users > 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 [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users 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
