AMBER Archive (2009)

Subject: Re: [AMBER] ambpdb water removal for rst files

From: Andrew Voronkov (drugdesign_at_yandex.ru)
Date: Sun Dec 06 2009 - 13:44:28 CST


This just removes the WAT strings. This is ok, but just it would be nice not to have more than 10000 of TER in the file after this. maybe it s posible to strip waters from .rst file and then convert it to PDB.

22.08.09, 19:45, "Bill Ross" :

> > is it possible to strip water from .rst file just by ambpdb command
> > directly from .rst file?
>
> If you want a pdb, generate it then
>
> % egrep -v WAT first.pdb > dry.pdb
>
> Bill
>
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