[gmx-users] Error when try obtain protein energies instead of system energies

[Rodrigo Faccioli]

I believe I understood my mistake. In my compute_energy.mdp file, the value
of nstep was zero. However, it is necessary to  set to 1.

I'll make others testes to evaluate my changes.


--
Rodrigo Antonio Faccioli
Ph.D Student in Electrical Engineering
University of Sao Paulo - USP
Engineering School of Sao Carlos - EESC
Department of Electrical Engineering - SEL
Intelligent System in Structure Bioinformatics
http://laips.sel.eesc.usp.br
Phone: 55 (16) 3373-9366 Ext 229
Curriculum Lattes - http://lattes.cnpq.br/1025157978990218
Public Profile - http://br.linkedin.com/pub/rodrigo-faccioli/7/589/a5


On Tue, Nov 22, 2011 at 1:34 AM, Dallas Warren <Dallas.Warren at monash.edu>wrote:

>  The error message is stating that your .trr file only has 390 atoms in
> it, where as the .tpr file has 20524.  Those need to match.****
>
> ** **
>
> Where you have made the error, tried to see it, but with all the full
> paths in your command lines makes it difficult to see what the actually
> commands are.  Look at the step where you generated those two files, that
> is likely to be where the issue is.****
>
> ** **
>
> Catch ya,
>
> Dr. Dallas Warren****
>
> Medicinal Chemistry and Drug Action****
>
> Monash Institute of Pharmaceutical Sciences, Monash University
> 381 Royal Parade, Parkville VIC 3010
> dallas.warren at monash.edu****
>
> +61 3 9903 9304
> ---------------------------------
> When the only tool you own is a hammer, every problem begins to resemble a
> nail. ****
>
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