[gmx-users] problem in average energy

bharat v. adkar bharat at sscu.iisc.ernet.in
Fri Feb 3 21:50:03 CET 2006


hi all,
there is a problem in calculating average energy in v3.2.1

i am writing energy after every 10 steps to edr file. when i use g_energy 
to extract some energy values, it displays average statistics of the asked 
energies. here i observed that average energy is ~10 fold less than frame 
energy.

only average is problematic... rest is fine...

bharat



More information about the gromacs.org_gmx-users mailing list