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Energy for each block
#33445 02/14/14 07:11 PM
Joined: Mar 2007
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jeffrey Offline OP
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Dear all,

Do any one know a way to print the energy for each block? For example, I used block module to seperate the system into the solute and solvent subsystems, how can I get the output energy for solute, solvent, and solute-solvent?

Many thanks.

Have a great day.

Jeff Yang

Re: Energy for each block
jeffrey #34321 08/22/14 12:55 PM
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I have the same question. Is there anyone who can help? Thanks in advance.

Best


Zhi (Shane) Yue
Department of Chemistry
University of Chicago
Re: Energy for each block
jeffrey #34322 08/22/14 01:35 PM
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You can post-process the trajectory and get these terms using for instance the interaction_energy command, or block with appropriately selected coefficents


Lennart Nilsson
Karolinska Institutet
Stockholm, Sweden

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