Re: [AMBER] Amber Energy Unit Meaning

From: Bill Ross <>
Date: Mon, 13 Feb 2017 23:02:29 -0800

I believe that you are comparing single-point energies (sum of energies
of bonds in a relaxed molecule of Ala Ala Ala) to the energy it would
take to rip one instance of the bond apart.


On 2/13/17 10:47 PM, Eugene Cha wrote:
> I'm a little confused as to the meaning of the energy term that is produced
> by sander
> For example in this paper in Table 4 the bond energy is expressed as 1.34
> kcal/mol, but, for example the dissociation bond energy of a single C-C
> bond is 83 kcal/mol. The paper indicates that the values are the difference
> between the PSF and COR files. I'm confused as to what that indicates.
> I've read through the manual and googled as much as I could, but I would
> really appreciate some help.
> Thank you
> Eugene
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Received on Mon Feb 13 2017 - 23:30:02 PST
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