OZGE ENGIN wrote:
Hi,
I have a problem with the trjconv command.
I performed a 30 ns simulation, and wanted to analyze hydrogen bonds formed
between protein and water molecules. In this respect, I converted the xtc file
into a pdb file by selecting system option. As you can understand the overall
file was such a large file that I could not handle it. So, I want to know
whether there is any possibility to select water molecules within a cutoff
value or to extract frames within given time steps? For instance, at every 70
th step, from 70 ps to 80 ps.
If you read the man page for trjconv, you will see an option to do the
latter. I don't think the former is implemented in the gromacs utilities.
Mark
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