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.<br><br>I'll make others testes to evaluate my changes. <br><br><br clear="all">--<br>
Rodrigo Antonio Faccioli<br>Ph.D Student in Electrical Engineering<br>University of Sao Paulo - USP<br>Engineering School of Sao Carlos - EESC<br>Department of Electrical Engineering - SEL<br>Intelligent System in Structure Bioinformatics<br>
<a href="http://laips.sel.eesc.usp.br" target="_blank">http://laips.sel.eesc.usp.br</a><br>Phone: 55 (16) 3373-9366 Ext 229<br>Curriculum Lattes - <a href="http://lattes.cnpq.br/1025157978990218" target="_blank">http://lattes.cnpq.br/1025157978990218</a><br>
Public Profile - <a href="http://br.linkedin.com/pub/rodrigo-faccioli/7/589/a5" target="_blank">http://br.linkedin.com/pub/rodrigo-faccioli/7/589/a5</a><br>
<br><br><div class="gmail_quote">On Tue, Nov 22, 2011 at 1:34 AM, Dallas Warren <span dir="ltr"><<a href="mailto:Dallas.Warren@monash.edu">Dallas.Warren@monash.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
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<p class="MsoNormal"><span style="font-size: 11pt; font-family: "Calibri","sans-serif"; color: rgb(31, 73, 125);">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.<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size: 11pt; font-family: "Calibri","sans-serif"; color: rgb(31, 73, 125);"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="font-size: 11pt; font-family: "Calibri","sans-serif"; color: rgb(31, 73, 125);">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.<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size: 11pt; font-family: "Calibri","sans-serif"; color: rgb(31, 73, 125);"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="font-size: 10pt; font-family: "Calibri","sans-serif"; color: rgb(31, 73, 125);">Catch ya,<br>
<br>
Dr. Dallas Warren<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size: 10pt; font-family: "Calibri","sans-serif"; color: rgb(31, 73, 125);">Medicinal Chemistry and Drug Action<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size: 10pt; font-family: "Calibri","sans-serif"; color: rgb(31, 73, 125);">Monash Institute of Pharmaceutical Sciences</span><span style="font-size: 10pt; font-family: "Calibri","sans-serif"; color: rgb(31, 73, 125);">, Monash University<br>
381 Royal Parade, Parkville VIC 3010<br>
<a href="mailto:dallas.warren@monash.edu" target="_blank">dallas.warren@monash.edu</a><u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size: 10pt; font-family: "Calibri","sans-serif"; color: rgb(31, 73, 125);"><a href="tel:%2B61%203%209903%209304" value="+61399039304" target="_blank">+61 3 9903 9304</a><br>
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When the only tool you own is a hammer, every problem begins to resemble a nail.</span><span style="font-size: 11pt; font-family: "Calibri","sans-serif"; color: rgb(31, 73, 125);">
<u></u><u></u></span></p>
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