On Sun, Dec 21, 2014 at 1:37 PM, Bence Hégely <hoemberr.gmail.com> wrote:
> Dear Amber Users!
> I'm trying to calculate single-point QM/MM enegy using Amber-g09 interface.
> My problem is that although I'm using maxcyc=0 command in the amber control
> file the gaussian is called two times: after the first call, amber
> acknowledges that the max minimization cycles is reached, then doing a
> second gaussian call before printing the final results. Is there a way to
> drop the second call?
>
Alas, no. Not without changing the code. I tried to change the code once
to drop the second force evaluation (since, as you can imagine, such
behavior doubles the cost of an MM/PBSA calculation when using sander).
But it changed the output in such a way that all of the regression tests
began failing. So I dropped it.
Another thing you can try, though, is to run a 1-step MD calculation. That
follows a different code path, and so it might not evaluate the energies
twice. That's actually what I do to compute single-point energies for a
single structure, anyway (although only using imin=5 can you compute
single-point energies for every frame in a trajectory in one calculation).
Hope this helps,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Sun Dec 21 2014 - 11:30:03 PST
