[AMBER] QMMM of Ca containing protein

From: Thomas Exner <thomas.exner.uni-konstanz.de>
Date: Fri, 15 Nov 2013 17:10:23 +0100

Dear AMBER users and developers:

Is there any chance to do QMMM calculations with AMBER if the QM region
contains calcium ions? Sander crashes with:
QMMM: Atom number: 111 has atomic number 19.
QMMM: There are no PM3 parameters for this element. Sorry.

I also searched DFTB but there also seem to be no parameters for Ca. Can
I add these parameters from a publication like this:
Stewart, J.J.P., J Mol Model (2004) 10:155–164

And then a somewhat related question: What are the better classical
force field parameters for calcium - Aqvist JPC 1990,94,8021 or
Bradbrook et al. Journal of the Chemical Society-Faraday Transactions

Thank you very much.

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]uni-tuebingen.de
Fachbereich Chemie  und Zukunftskolleg
Universität Konstanz
78457 Konstanz
Tel.:   +49-(0)7531-882015
Fax:    +49-(0)7531-883587
E-Mail: Thomas.Exner[at]uni-konstanz.de
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Received on Fri Nov 15 2013 - 08:30:02 PST
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