Re: [AMBER] QMMM differences between AMBER PM3 and Orca PM3

From: David Case <>
Date: Mon, 4 Feb 2019 01:21:50 +0000

On Sun, Feb 03, 2019, GiovanniMaria Piccini wrote:

>However, I really need the total potential energy like to one that I get
>from the Orca PM3 output and not the heats of formations.

Why? The difference is just a constant (for any given system). In what
way does a change in the zero of energy change your analysis?

>1) If one uses imin=5 reading an external trajectory with plumed=1 and a
>plumed file, AMBER recognizes the presence of plumed and say it will use
>however, plumed is not called during the AMBER run with the external
>trajectory and , thus, I had to grep the information I needed from the
>AMBER output.

This sounds like something we should look into. I'm guessing relatively
few people actually use plumed with Amber (especially with imin=5), so I
don't recall having seen this behavior reported before.

>2) If AMBER prints only the heats of formation than there is a problem with
>the plumed2 patch as plumed intends to read the potential energy and
>instead it read the heats of formation.
>From the plumed side we can modify the patch ubt we nedd to have access to
>the potential energy from AMBER.

Same question as above here.


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Received on Sun Feb 03 2019 - 17:30:02 PST
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