Re: [AMBER] QMMM of Ca containing protein

From: Thomas Exner <>
Date: Fri, 15 Nov 2013 17:30:49 +0100

Dear AMBER users and developers:

It is me again. I searched a little bit more and found PM6 parameters
for Ca in the qm2_parameters.F90 file. Now it works. Please excuse me
for not searching there before. Anyway, the two other questions still

1) Are there DFTB parameters for Ca?
2) Aqvist or Bradbrook?

Thank you very much again.

Thomas Exner wrote:
> 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
> 1998,94,1603
> Thank you very much.
> Thomas

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 Fri Nov 15 2013 - 09:00:02 PST
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