Thanks! trjconv with -s works fine! 2009/1/19 Berk Hess <[email protected]>
> Hi, > > Are the two chains in a single molecule definition or in two molecule > definitions? > > There are no chain identifiers written in the tpr file. > But mdrun of Gromacs 4.0 will automatically generate chain identifiers for > each molecule. > In Gromacs 3 no chain identifiers will be written. > > You can always run trjconv with for -s a pdb file with chain identifiers > and they will be copied to the pdb output. > > Berk > > ------------------------------ > Date: Mon, 19 Jan 2009 16:45:50 +0800 > From: [email protected] > To: [email protected] > Subject: [gmx-users] mdrun output conformation file loses chain identifier > > > Hello! > I'm using GROMACS to perform a double-chain MD simulation. It surprises me > that the mdrun output conformation file ( specified by -c ) contains no more > chain identifier ( A or B ) that exists in the original input PDB file. So > can someone tell me how to re-integrate the chain identifier into the output > conformation file? > > -- > SUN Li > Department of Physics > Nanjing University, China > > ------------------------------ > Express yourself instantly with MSN Messenger! MSN > Messenger<http://clk.atdmt.com/AVE/go/onm00200471ave/direct/01/> > > _______________________________________________ > 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 > -- Sun Li Department of Physics Nanjing University, China
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