Hi! I have just completed a position restrained dynamics run on my protein with GROMACS 3.3.3 and I generated an xvg file with the g_energy command...I noticed in this that the energy for time step 0 was 0.88 (near 0) kj mol/S-1/N while the energy for time step 0.2ps was 1158....after this the rest of the time steps (up to 20ps) were roughly around 1150. I'm wondering why the energy at the start is so low for my protein (which I energy minimized)...I assumed it would be near 1150. Is this a problem/what does it mean? Os it fine to move on and do an mdrun?
Thanks so much, Halie Shah University of Houston Briggs Computational Biology Lab
_______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
