[gmx-users] mdrun output conformation file loses chain identifier

[Lee Soin]

Thanks! trjconv with -s works fine!

2009/1/19 Berk Hess <gmx3 at hotmail.com>

> 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: nomadoro at gmail.com
> To: gmx-users at gromacs.org
> 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
>
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-- 
Sun Li
Department of Physics
Nanjing University, China
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