AMBER Archive (2008)

Subject: Re: AMBER: How to solve - Missing BELE for MM in 1 in amber.

From: Hannes Kopitz (Hannes.Kopitz_at_gmx.de)
Date: Tue Jun 17 2008 - 03:32:31 CDT

Hi Thomas,

It seems to me that there is something wrong in 1_lig.all.out.
If you attach this file one would have the chance to find the concrete problem.

Cheers!
Hannes

-------- Original-Nachricht --------
> Datum: Tue, 17 Jun 2008 11:06:01 +0800 (SGT)
> Von: "Thomas Leonard" <thomasj_at_bii.a-star.edu.sg>
> An: amber_at_scripps.edu
> Betreff: AMBER: How to solve - Missing BELE for MM in 1 in amber.

> I am having the same problem with decomposition analysis.
>
> I would be very grateful if you could provide any help.
>
>
> I am performing free energy decomposition analysis for a protein-protein
> interaction case by mm_gbsa (amber8). The calculation is fine until it
> stops writing statistics.out file and gives the following error,
>
>
> =>> Reading files
> Reading 1_com.all.out
> Reading 1_rec.all.out
> Checking CALC
> Reading 1_lig.all.out
> Missing BELE for MM in 1 (residue 1)
>
>
> Thomas
>
>
>
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