AMBER Archive (2008)

Subject: Re: AMBER: MM_PBSA snapshot statistic calc problem

From: haixiao jin (jinhx952_at_gmail.com)
Date: Sat Sep 27 2008 - 01:40:20 CDT

dear Hannes，
I have the same problem.
have you solved it ?
or any other amber users can give us some suggestion to solve this problem ?
thank you!

On Tue, Aug 5, 2008 at 8:45 PM, Hannes Wallnoefer <
Hannes.Wallnoefer_at_uibk.ac.at> wrote:

>
>
> Hi amber-users,
>
> I have a problem with the MM_PBSA tool in amber. To be sure that it is not
> related to my system i downloaded the snapshots and the input files of the
> tutorial A3: MM_PBSA.
> When i perform the MM_PBSA calculation everything seems to be fine, but in
> the
> end the error: No data for 0+0 PB ELRAELE 0 appears and there is no
> snapshots_statistics.out file. In the log-file the
> mesage: WARNING: Missing PBNONPOL for PB in 0 -> Taken from -1
> WARNING: Missing ELRAELE for PB in 0 -> Taken from -1
> WARNING: Missing EPB for PB in 0 -> Taken from -1
> is found for every snapshot. I attached the log-file and the out-files with
> all
> of the calculated values.
> Can anybody assist me with this problem?
>
> Greetings
> Hannes

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