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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Received on Wed Jul 18 2012 - 01:00:02 PDT
