Re: amber-developers: Extra Points Calculation

From: Volodymyr Babin <>
Date: Tue, 11 Nov 2008 15:35:55 -0500 (EST)

On Tue, November 11, 2008 15:31, Lachele Foley wrote:
>> These look perfectly fine, i.e., the output does not depend on the
>> number of cpus, which is good.
> But, the end result of the minimization, after 14,000 steps, most
> certainly is not fine. In fact, it is very bad. It has a great big gap
> running down the middle of it.
> So, my guess about the different processors was wrong... and I don't know
> enough about the code to make any other guesses. I have no clue why it
> would do that, but it does look sort-of as if it divided the waters into
> two sets and minimized them separately, and the sucrose separately, still.

Could you send me the files? Is there a slight chance that the outcome
is indeed "the minimum" (i.e., did the energy go down all the time?)

Received on Fri Dec 05 2008 - 14:30:15 PST
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