Re: [AMBER] MMPBSA final results of different fromtutorial

From: David A Case <>
Date: Sat, 21 May 2016 13:01:08 -0400

On Sat, May 21, 2016, LI An-Bang wrote:

> I compared my results with that on the tutorial page.
> ( )
> only the nonpolar part of the PB results are different.

> The nonpolar parts in my results are shown with components "ENPOLAR" and "EDISPER",
> while the nonpolar parts on the webpage are shown only with "ECAVITY".

OK...the way in which nonpolar components of PBSA are done by default has
changed over the years--others on the list can give more details here. Look
at the value of the "inp" variable: it may be different in your run than in
the one on the tutorial -- it's very easy for tutorials to get out of date.


AMBER mailing list
Received on Sat May 21 2016 - 10:30:03 PDT
Custom Search