Re: amber-developers: Extra Points Calculation

From: David A. Case <>
Date: Wed, 12 Nov 2008 09:21:14 -0500

On Wed, Nov 12, 2008, Robert Duke wrote:

> Multiple processor minimization is very standard; if it does not work, it
> is a bug!!!

True, but note that Ilyas' problem is with minimization coupled to
thermodynamic integration, i.e. minimzation on a "mixed" potential surface.
So this would not arise in pmemd, (although I am still hopeful that sometime
I can convince you that putting TI into pmemd is a worthy goal!)

Volodymyr has pointed out updates that may fix Ilyas' problem. I'm hoping
that this does the trick.

Received on Fri Dec 05 2008 - 14:33:33 PST
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