Re: amber-developers: Extra Points Calculation

From: David A. Case <>
Date: Tue, 11 Nov 2008 07:08:11 -0500

On Mon, Nov 10, 2008, Volodymyr Babin wrote:
> please see the patch for cvs sander attached. Does it
> look harmless enough to be committed?

Does it solve Lachele's problem (the sucrose_EP test case)? 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 tried to expand the size of max14 (not as much as you did), and was still
getting segfaults on Lachele's example. But it is great if your fix works.

Received on Fri Dec 05 2008 - 14:24:28 PST
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