Retrieving energy data

User discussions
1

Dear gromacs users,

I have recently run a long few microseconds long MD simulation, however mistakenly used nstenergy = 0 in the mdp file that resulted in the edr file containing only the energy of the final frame. Is there anyway to retrieve the energy data or I simply have to rerun everything from start? Any help will be much appreciated.

2

You can use gmx mdrun -rerun to recompute potential energies from your trr or xtc file. But you can not get the kinetic energy, temperature or pressure.