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
--
Ewa Chudyk
Centre for Computational Chemistry
School of Chemistry
University of Bristol
Bristol BS8 1TS, UK
e-mail: Ewa.Chudyk.bristol.ac.uk
www: http://www.chm.bris.ac.uk/pt/ajm/Site/Home.html
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Received on Mon Jun 11 2012 - 08:30:03 PDT
