On Fri, Dec 04, 2009, Andreas Goetz wrote:
>
>
> $AMBERHOME/test/dhfr/Run.dhfr.lmodxmin
This is test is known (by some!) to be broken in its current incarnation;
I added the test to the suite to check the new xmin implementation.
>
> Charges in mol2 file are different (sustiva.mol2 vs sustiva.mol2.save).
These small diffs in charges (about 0.001 electron) have been seen for
divcon, mopac and now sqm. I did have hopes that using sqm would allow for
completely reproducible minimizations with different compilers, but that does
not seem to be the case. Of course, it is possible that we can fix things
(perhaps by forcing a very small gradient?) in a way that would remove
diffs between compilers; but I don't think the current results are a
show-stopper for AmberTools.
...dac
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Received on Sat Dec 05 2009 - 19:00:02 PST
