[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
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