[gmx-users] box size with pressure coupling
lindahl at stanford.edu
Fri Feb 15 00:35:27 CET 2002
"Lynne E. Bilston" wrote:
> The gmxdump you suggested verifies that it is using the wrong box size.
> I use the pdb format because I have a multi-chain protein, and the gro file
> format loses the chain identifiers, which means I have to manually select
> them and colour them separately when I want pretty pictures at the end! I'm
> just lazy.
OK - I just checked it in my pre-3.1 version, but there it seems to work. I can
check it with your trajectory too, if you send me all the files (but please try to
limit the .trr file to just a couple of frames :-). Pack everything in a .tgz , and
don't reply to the list to avoid overloading everybody's mailservers!
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