Re: [AMBER] QMMM of protein-ligand complex: Unable to achieve self consistency

From: Adrian Roitberg <roitberg.qtp.ufl.edu>
Date: Wed, 31 Mar 2010 14:50:23 -0400

This is of course only true for dftb.

The flag is useless for am1 or pm3 for instance.

Adrian


On 3/31/10 2:34 PM, Markus Kaukonen wrote:
> Hei,
>
> You can also add keyword
> dftb_telec=100.0
> to enhance Qm convergence (fermi distribution of electrons with
> temperature 100K).
>
> Terveisin, Markus
>
>
>
> --www=http://www.iki.fi/markus.kaukonen
> --Markus.Kaukonen.iki.fi
> --office: N102 Nano building FIN-02015 TKK
> --home: Viinirinne 3 F 12, 02630 Espoo, FIN
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> --Suomessa. (Paimio 1998) ---
>
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-- 
                            Dr. Adrian E. Roitberg
                              Associate Professor
                             Quantum Theory Project
                            Department of Chemistry
                  Senior Editor. Journal of Physical Chemistry
                           American Chemical Society
University of Florida                         PHONE 352 392-6972
P.O. Box 118435                               FAX   352 392-8722
Gainesville, FL 32611-8435                    Email adrian.qtp.ufl.edu
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Received on Wed Mar 31 2010 - 12:00:03 PDT
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