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.
Mark
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
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On Tue, Nov 22, 2011 at 1:34 AM, Dallas Warren
<dallas.war...@monash.edu <mailto:dallas.war...@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.war...@monash.edu <mailto:dallas.war...@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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