Hi,<br><br>I have an error when try to execute the g_energy program. I'm using Gromacs 4.5.3 version. My Operation System is Ubuntu 9.10. <br><br>Firstly, my apology if my question is basic, but I'm a computer scientist trying to understand the Gromacs concepts for simulation.<br>
<br>My error message appears when I execute the command line: echo '-e' '10' | /usr/local/bin/./g_energy -f /home/faccioli/Execute/EESC_AE/1BDD/energy.edr -o /home/faccioli/Execute/EESC_AE/1BDD/energy.xvg<br>
-------------------------------------------------------<br>Program g_energy, VERSION 4.5.3<br>Source code file: /home/faccioli/gromacs-4.5.3/src/gmxlib/enxio.c, line: 772<br><br>Fatal error:<br>Energy file /home/faccioli/Execute/EESC_AE/1BDD/energy.edr not recognized, maybe different CPU?<br>
For more information and tips for troubleshooting, please check the GROMACS<br>website at <a href="http://www.gromacs.org/Documentation/Errors">http://www.gromacs.org/Documentation/Errors</a><br>------------------------------------------------------<br>
<br>In [1] contains all files which I used in my simulation including the energy file (energy.edr) and all commands which I ran (_run_gromacs.txt). The error message appears when try to execute the 2.pdb file. The others (0.pdb and 1.pdb ) I can get the energy value. These pdb files were build using my implementation of Nerf algorithm [2] which converts dihedral angles to Cartesian coordinates. <br>
<br>I looked at line 772 of gmxlib/enxio.c file. However, I didn't understand to fix my problem. I understood my file is not empty, but it is corrupted. So, I couldn't understand how can it is corrupted.<br><br>
[1] <a href="http://dl.dropbox.com/u/4270818/compute_energy.zip">http://dl.dropbox.com/u/4270818/compute_energy.zip</a><br>[2] <a href="http://www.ncbi.nlm.nih.gov/pubmed/15898109">http://www.ncbi.nlm.nih.gov/pubmed/15898109</a><br>
<br>I thanks any help.<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">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">http://lattes.cnpq.br/1025157978990218</a><br>
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