On Wed, Feb 11, 2015 at 3:59 AM, a.mohseni <a.mohseni.modares.ac.ir> wrote:
>
>
> -----Original Message-----
> From: "ammar mohseni" <a.mohseni.modares.ac.ir>
> To: <amber.ambermd.org'>
> Date: Wed, 11 Feb 2015 04:25:23 +0330
> Subject: MMPBSA
>
>
>
> Hi Dear
>
> I have the problem in the result of MMPBSA.
>
> I rerun the tutorial of MMPBSA in amber website.
>
> But my result in FINAL_RESULTS_MMPBSA.dat are different with on the
> website.
>
> One of different is the ECAVITY value. This value is not exist in my
> result files.
> Please help me.
>
The tutorial is out of date. The "ECAVITY" term is now called "ENPOLAR".
In particular, if you want results closer to what you find in the tutorial,
I believe you need to set "inp=1" in the &pb section of the input file.
(That will also get rid of the EDISPER term that does not occur in the
tutorial).
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Wed Feb 11 2015 - 04:30:02 PST
