[gmx-users] problem in average energy
leafyoung81-group at yahoo.com
Sat Feb 4 03:54:41 CET 2006
Yes. I could confirm this bug that the statistics in the end of the
g_energy output gives funny results.
bharat v. adkar wrote:
> 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...
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/Computational Biology Lab
School of Biological Sciences
Nanyang Technological University
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