Re: [AMBER] no Bond Vdwaals and 1-4VDW values when doing mm-pbsa

From: case <>
Date: Thu, 14 Jan 2010 11:47:38 -0500

On Thu, Jan 14, 2010, Jason Swails wrote:

> The fact that the first frame appears correct leads me to believe that

Also check the presence/absence of the "nobox" option in the ptraj scripts.
This is a common reason why the first frame might be good, but later frames
would be corrupted. Unfortunately, I can't be more specific here, since I
don't know exactly what you have done.


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Received on Thu Jan 14 2010 - 09:00:04 PST
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