On Thu, Sep 02, 2010, Ben Roberts wrote:
>
> It appears that most of the discrepancy comes from the value of
> EV_TO_KCAL in Amber, which is currently set to 23.061 kcal mol^-1 eV^-1,
> a value commented as "Dynamo's conversion". Using the current NIST
> values, though, the following conversion factors are obtained:
The comment is important here: this is how Amber's energies match those of
Dynamo, which is our default semi-empirical comparison program.
>
> Thermochemical calorie (4.184 J/cal by definition): 23.0605497
There is obviously no way to keep Amber in sync with every other quantum
program, since each uses a different conversion constant -- it's not clear to
me how PUPIL, which is supposed to work with arbitrary outside programs,
solves this issue--maybe it maintains it's own conversion constants as a part
of its interface definition(?).
Given that, I prefer to keep things the way they are.
....dac
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Received on Sat Sep 04 2010 - 06:30:03 PDT
