[AMBER] PTRAJ: setting up donor and acceptor masks for ligands for hbond analysis

From: George Tzotzos <gtzotzos.me.com>
Date: Wed, 09 Jun 2010 15:40:31 +0200

Hi everybody,

Is there a rule for setting masks for donors and acceptors for ligands?

For example a ligand (LIG) with only one polar group like CCCCCOH what would be the masks for the OH group? The masks below are obviously wrong.

#-- Donors from ligand
donor mask :LIG.O

#-- Acceptors from ligand
acceptor mask :BOM.O :BOM.OH

Any suggestions would be of great help

Best regards


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Received on Wed Jun 09 2010 - 07:00:03 PDT
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