[AMBER] parmed.py with closest command from ptraj

Contemporary messages sorted: [ by date ] [ by thread ] [ by subject ] [ by author ] [ by messages with attachments ]

From: Andre C. Stiel <andre.stiel.tuebingen.mpg.de>
Date: Tue, 06 Aug 2013 12:39:39 +0200

Hi,

I use the "closest" command in ptraj to delete all solvent except near
some important residues (mask).
How do I change my .prmtop using parmed.py accordingly, because with
"strip" in parmed I have to exactly specify the waters that have been
stripped. Do I have to read them out manually somehow or is there a more
convenient way.

Thanks

André

_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Aug 06 2013 - 04:00:02 PDT