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
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