AMBER Archive (2007)

Subject: AMBER: problem decomposing energies (MMPBSA)

From: Cyril Bauvais (bauvais_at_itodys.jussieu.fr)
Date: Tue Mar 20 2007 - 05:15:29 CST

Dear Amber community,

I am sorry to send this email again but I still didn't find what can be
wrong or what did I miss... Does anyone has an idea ?
Thanks in advance,

Cyril

Cyril Bauvais a écrit :
> Dear Amber users,
>
> I have got a problem during MMPBSA analysis. I did MM_PBSA analysis
> for a protein and ligand MD trajectory free energy study.
>
> I got ELE=-69Kcal/mol. While, when I did DCTYPE=2, energy decompose
> calculation for all the protein and then I added up the ELE
> interaction energies from all the residues in the protein, the TELE=
> -35Kcal/mol, it is half of the ELE energy from the calculation without
> decomposing.
>
> Does someone could give me some help about that ? thanks very much in
> advance.
>
> Cyril
>
>
> ---------------------------------------------------------
> Cyril Bauvais
> Biocis - Lab. "Molécules fluorées"
> Faculté de pharmacie - Université Paris Sud
> 5, rue JB Clément
> 92296 Chatenay-Malabry
> tel: 0146835743
> --------------------------------------
>
>
>
>
>
>
>
>
> -----------------------------------------------------------------------
> The AMBER Mail Reflector
> To post, send mail to amber_at_scripps.edu
> To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu
>
>
>

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu