----- Original Message ----- From: Gene Polovy <gpol...@gmail.com> Date: Wednesday, June 2, 2010 11:10 Subject: [gmx-users] Issue with g_energy To: Discussion list for GROMACS users <gmx-users@gromacs.org>
> Hi There, > > I'm trying to use g_energy to print the potential energy from my > ener.edr binary to a text file. I have 1001 snapshots in my > simulation and should have a corresponding 1001 energies > (according to my .mdp file). I ran the command > > g_energy -f ener.edr, > > selected option 8 (potential energy) followed by a 0, and got an > .xvg file with only 880 energy values. Then, I ran the command > several more times and got a higher number of energy values > outputted each time. Eventually, I got 1007 energy values and I > only have 1001 frames! Is my run command incorrect or has anyone > else had these problems with g_energy? This sounds like a network-filesystem problem, or running g_energy on a .edr file still receiving output from a simulation. Mark
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