AMBER Archive (2009)

Subject: Re: [AMBER] mm_pbsa problem

From: case (case_at_biomaps.rutgers.edu)
Date: Mon Mar 30 2009 - 07:48:05 CDT

On Mon, Mar 30, 2009, Giorgos Lamprinidis wrote:
>
> I hgave amber v10.
> I am trying to run a MMPBSA job using as a patern the A3 Advanced Tutorial. At the last step, when i want to create the snapshot_statistics.out file i get the next warning message for all the snapshots:
> =>> Reading files
> Reading snapshot_com.all.out
> 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
> WARNING: Missing PBNONPOL for PB in 1 -> Taken from 0
> WARNING: Missing ELRAELE for PB in 1 -> Taken from 0
> WARNING: Missing EPB for PB in 1 -> Taken from 0
> ....................................
> and then the calculation stops on,
> =>> Calc delta from raw data
>
> i thougt there was something wrong with my codes so i downloaded all the out files from the tutorial and i tried to run the tutorial's last calculations, to reproduce the snapshot_statistics.out from the Tutorial. I got the same messages.....
> I searched alot on the amber mailing list. I saw many threads about that issues but i didn't find any reply with solution.
>

Have you applied bugfix.17?

...dac

_______________________________________________
AMBER mailing list
AMBER_at_ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber