Re: amber-developers: Extra Points Calculation

From: Volodymyr Babin <>
Date: Tue, 11 Nov 2008 07:20:07 -0500 (EST)

> Does it solve Lachele's problem (the sucrose_EP test case)?

We thought it does, but Lachele discovered more problems yesterday
evening; he was going to take a look today.

> As far as I can see, that example does not include any "LP" atoms,
> and I don't think we should be expanding to recollection
> was that "LP" atoms (still found in
> some old parameter/topology files) were *not* treated as extra points, but
> as real atoms.

I see. Then probably the 'LP ' part is unneeded indeed. I am not a
right person to judge here.

> I tried to expand the size of max14 (not as much as you did), and was
> still getting segfaults on Lachele's example.

This is because of too short nb14_list and i14 (their sizes are proportional
to the max14, but max14 is not used in the corresponding allocate()).

Received on Fri Dec 05 2008 - 14:24:34 PST
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