ADL: AutoDock 4.2.3 vs 4.2.6

Elghobashi-Meinhardt, Nadia, Dr. n.elghobashi-meinhardt at campus.tu-berlin.de
Thu May 14 04:58:10 PDT 2020


Hi,

I have autogrid/dock 4.2.3 installed on my work Linux machine

and 4.2.6 on my Mac.

When I run autogrid/dock -v I see only on 4.2.6 that

it was compiled for double precision.

Is there any way to check compilation flags on 4.2.3?

Using the same input script, I am getting totally different binding energies

on the two machines (with 4.2.3 and 4.2.6, respectively)

and wondering  what the reason is.


Thanks for any suggestions,

Nadia


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