Hi,
also consider that most of classical dft methods are blind toward
dispersive interactions (i.e. the b3lyp predicts a repulsive instead of
actractive interaction in a benzene dimer), so you might need to
properly choose the density functional. See Eur. J. Org. Chem. 2008,
2808-2816 and references cited therein for examples.
Best regards,
Alessandro
Il giorno mer, 18/07/2012 alle 03.47 -0400, steinbrt.rci.rutgers.edu ha
scritto:
> Hi,
>
> > In the previous reply, Jiri Sponer said, "...Constraining the geometries
> > close to exp (or explicit solvent MD) should work".
> > So, After doing an explicit solvent MD(real experimental situation),if I
> > take the simulated structure as the standard one and calculate single
> > point
> > anergy and properties with a high level dft-disp method, will it be
> > reasonably accurate? Please give your view.
>
> I believe that it is impossible to answer unless you say what you mean by
> 'accurate'. If you do the above, you would likely get a good estimate of
> the total energy for the final structure of your MD with removed water.
> Why that is a useful quantity depends on what question you are trying to
> answer.
>
> Also, an explicit solvent MD can be close to the real experimental
> situation, but it isn't necessarily. Again, you would need to find reasons
> why your structure setup is a reasonable one.
>
> Kind Regards,
>
> Thomas
>
> Dr. Thomas Steinbrecher
> formerly at the
> BioMaps Institute
> Rutgers University
> 610 Taylor Rd.
> Piscataway, NJ 08854
>
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Alessandro Contini, PhD
Dipartimento di Scienze Farmaceutiche
Sezione di Chimica Generale e Organica "Alessandro Marchesini"
Università degli Studi di Milano
Via Venezian, 21 20133 Milano
Tel. +39 02 503.14480 Fax +39 02 503.14476
e-mail alessandro.contini.unimi.it
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Received on Wed Jul 18 2012 - 01:30:03 PDT
