Re: [AMBER] R: Group defining heavy atoms

From: Thomas Exner <>
Date: Wed, 21 Jan 2015 20:01:16 +0100

Dear Alessandro:

Thank you for your help. Unfortunately, this is not possible in my case
since the restraintmask would be more than 256 characters long.
Therefore, the older group specification is the only possibility without
recompiling the code.


Alessandro Contini schrieb:
> 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 <> </div><div>Data:21/01/2015 18:20 (GMT+01:00) </div><div>A: AMBER Mailing List <> </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

PD Dr. Thomas E. Exner
Theoretische Pharmazeutische Chemie & Biophysik
Lehrstuhl Pharmazeutische Chemie
Pharmazeutisches Institut
Eberhard Karls Universität Tübingen
Auf der Morgenstelle 8 (Haus B)
72076 Tübingen
Tel.:    +49-(0)7071-2976969
Mobil:   +49-(0)171-3807485
Fax:     +49-(0)7071-295637
E-Mail:  Thomas.Exner[at]
Fachbereich Chemie  und Zukunftskolleg
Universität Konstanz
78457 Konstanz
Tel.:   +49-(0)7531-882015
Fax:    +49-(0)7531-883587
E-Mail: Thomas.Exner[at]
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Received on Wed Jan 21 2015 - 11:30:06 PST
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