Dear gmx-users, I launched several dynamics with gromacs 4.0.7, they finished regularly with apparently no problems (=no error messages at the end of the runs), but when I started analyzing the results, I found a problem in the .edr files. In details, when I used them with g_energy, I found that only 4 of the points that should have been saved as I stated in the .mdp file ( I set to save energy, force, coordinates, log every 100 ps) were present in the file. The .log files were correct and I can see energies in all the steps. I checked both the .trr and the .edr files with gmxcheck and I found that the .trr (and also the .xtc) files were correct, whereas the .edr files gave me the following message error: Checking energy file FAPP2-GLTPapo_md20ns1.edr Opened FAPP2-GLTPapo_md20ns1.edr as single precision energy file frame: 60000 (index 0), t: 120.000 Reading energy frame 2 time 300.000 Timesteps at t=200 don't match (80, 100) Reading energy frame 200 time 20100.000 Timesteps at t=20100 don't match (100, 20) Last energy frame read 201 time 20120.000 Found 202 frames. I used mdrun -rerun and the .trr file to obtain a new .edr file, and this time the file was correct, with all the points present, so I think that the run was made correctly, but the .edr was not properly saved. I don't know why this happened: do you think it could be a problem in the Gromacs version, or in the Gromacs installation? Any hint will be very appreciated. Many thanks in advance and best regards Anna ____________________________________________________ Anna Marabotti, Ph.D. Laboratory of Bioinformatics and Computational Biology Institute of Food Science, CNR Via Roma, 64 83100 Avellino (Italy) Phone: +39 0825 299651 Fax: +39 0825 781585 Email: anna.marabo...@isa.cnr.it Skype account: annam1972 Web page: http://bioinformatica.isa.cnr.it/anna/anna.htm "If you think you are too small to make a difference, try sleeping with a mosquito"
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