Hi, 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.
Firstly, my apology if my question is basic, but I'm a computer scientist trying to understand the Gromacs concepts for simulation. 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 ------------------------------------------------------- Program g_energy, VERSION 4.5.3 Source code file: /home/faccioli/gromacs-4.5.3/src/gmxlib/enxio.c, line: 772 Fatal error: Energy file /home/faccioli/Execute/EESC_AE/1BDD/energy.edr not recognized, maybe different CPU? For more information and tips for troubleshooting, please check the GROMACS website at http://www.gromacs.org/Documentation/Errors ------------------------------------------------------ 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. 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. [1] http://dl.dropbox.com/u/4270818/compute_energy.zip [2] http://www.ncbi.nlm.nih.gov/pubmed/15898109 I thanks any help. -- 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
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