[AMBER] R: Group defining heavy atoms

From: Alessandro Contini <alessandro.contini.unimi.it>
Date: Wed, 21 Jan 2015 18:43:16 +0100

Hi Thomas,
this can be done by using the ambmask syntax. I.e., if you want to add restraints to heavy atoms the command is
restraintmask='!.H='

You can also limit this to a specific residue or groups of residues by using logical operators, i.e. ':1-10 & !.H=' will select heavy atoms of residues 1-10

Regards

Alessandro


Inviato da Samsung Mobile.

<div>-------- Messaggio originale --------</div><div>Da: Thomas Exner <thomas.exner.uni-konstanz.de> </div><div>Data:21/01/2015 18:20 (GMT+01:00) </div><div>A: AMBER Mailing List <amber.ambermd.org> </div><div>Oggetto: [AMBER] Group defining heavy atoms </div><div>
</div>Dear AMBER users and developer:

Just a short question: Is there an easy way for a group definition of
all heavy atoms in a residue?

Thanks.
Thomas

-- 
________________________________________________________________________________
Dr. Thomas E. Exner
Theoretische Pharmazeutische Chemie & Biophysik
Lehrstuhl Pharmazeutische Chemie
Pharmazeutisches Institut
Eberhard Karls Universität Tübingen
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E-Mail:  Thomas.Exner[at]uni-tuebingen.de 
Fachbereich Chemie  und Zukunftskolleg
Universität Konstanz
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E-Mail: Thomas.Exner[at]uni-konstanz.de
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Received on Wed Jan 21 2015 - 10:00:03 PST