[gmx-users] Error when try obtain protein energies instead of system energies
Mark.Abraham at anu.edu.au
Tue Nov 22 06:06:27 CET 2011
On 22/11/2011 3:34 PM, Rodrigo Faccioli wrote:
> 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.
Yes, but that does not affect the system-size mismatch between run input
file and trajectory file.
> 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
> 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 <mailto: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 <mailto:dallas.warren at monash.edu>
> +61 3 9903 9304 <tel:%2B61%203%209903%209304>
> When the only tool you own is a hammer, every problem begins to
> resemble a nail.
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