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
remain:
1) Are there DFTB parameters for Ca?
2) Aqvist or Bradbrook?
Thank you very much again.
Thomas
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
Germany
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
Germany
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 - 09:00:02 PST
