can you take the final structure obtained with amber 11 and do a single
point calculation with amber 12, and also do the cross run (final
structure from 12, sp in 11)?
If you get consistent numbers (not equal, but consistent), then the run
with the lowest eneryg at the end is 'better' of course.
How different are the structures final 11 and final 12)
On 6/11/12 11:17 AM, Ewa Chudyk wrote:
> Dear Amber Users,
>
> I have a problem with Amber QM/MM minimization.
> I have used Amber11 and Amber12 (on the same machine), with XMIN
> method, reading in exactly the same input and starting structure.
> Please find attached my outputs.
> The energy of the starting structure is the same for both. The final
> energy as well as the nsteps differ significantly.
> The difference starts at nstep=12, first with RMS value (3.1376E-02
> and 3.1380E-02) and then also EEL starts changing (nstep=14).
> Is there any difference in the default values for minimization with
> Amber11 and Amber12?
>
> Which one would be correct?
>
> Thank you,
> Ewa
>
>
>
>
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--
Dr. Adrian E. Roitberg
Professor
Quantum Theory Project, Department of Chemistry
University of Florida
roitberg.ufl.edu
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Received on Mon Jun 11 2012 - 09:00:02 PDT
