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Offline ramkrishna

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Total energy
« on: June 21, 2014, 02:58 »
Dear Sir,
     In case of structure optimization, is it possible to extract the total energy of a system from each step of the trajectory file?

Thanks
Ramkrishna
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Offline Umberto Martinez

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Re: Total energy
« Reply #1 on: June 23, 2014, 09:26 »
configuration=nlread("trajectory_file.nc",Trajectory)[0]
configuration.imageEnergy(0)

for example.
Check the Trajectory entry in the Manual: http://www.quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/ref.trajectory.html
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