Re: [AMBER-Developers] Possible bug with ntt=3 and ntr=1 - Possible Fix for PMEMD.

From: case <>
Date: Wed, 8 Jul 2009 03:08:27 +0100

On Tue, Jul 07, 2009, Ross Walker wrote:

> but AMBER 10 (which is what I was using) ....

Just my usual plea: Please use amber11 whenever possible...that is the best
way we have to gain real-life experience before we release the code next
spring. I know that people often want stability, and don't want to be the
poor schmoe who finds the new bug. But in this case, it's the reverse, and
Amber11 probably would have worked better than Amber10.

Also, please try to exercise sleap as much as you can. Here, you don't have
to take as much of a chance, since you can create prmtop files with both tleap
and sleap, and check a short simulation with each to see if you are getting
equivalent behavior. [Again, though, please use tleap from the latest
AmberTools -- I just fixed a tleap bug today.]


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Received on Wed Jul 08 2009 - 01:07:22 PDT
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