> I need to remove water from dataset of PDB files and it would
> be better to do this through modeification of the shell script
> just by adding -nowat flag to ambpdb rather than stripping water
> from prmtop, rst or mdcrd files.
> Maybe there are any scripts for this in the community now?
If you are generating pdb files, you could shell script removal
of the waters using 'egrep -v WAT file1.pdb > file1_nowat.pdb'.
Bill
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Received on Sun May 29 2011 - 17:30:02 PDT
