[AMBER] Amber21/Orca5.0?==?utf-8?q? QM/MM simulations

From: Antonio Frances Monerris <antonio.frances.uv.es>
Date: Mon, 10 Jan 2022 20:22:07 +0100

Dear Amber team,

I am simulating the dynamics of a molecule embedded in a water box using this version of Sander:

Amber 21 SANDER 2021

And this version of Orca:

                         Program Version 5.0.0 - RELEASE -
                                (SVN: $Rev: 19529$)
                ($Date: 2021-06-28 11:36:33 +0200 (Mo, 28 Jun 2021) $)


I have observed that there is a spatial shift of exactly 2.54 Angstrom between the Cartesian coordinates of the QM partition (inpfile.xyz) and the Cartesian coordinates of the trajectory (full system taken from the .nc file). Is this normal? Can Sander somehow take the calculated QM forces not correctly?

Thank you for your support.

With sincere regards,
Dr. Antonio Franc├ęs
Physical Chemistry Department
University of Valencia (Spain)


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Received on Mon Jan 10 2022 - 11:30:02 PST
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