Hello experts!
Is there a way to separate solute-solute energy information from solute-solvent energy information in Amber?
In my case, I want to extract them from the trajectory respectively. e.g. I need "Total potential energy" and “Potential energy only from solute-solute”. I think in the .out file all energy information refers to the whole system of solute-solvent. So "Total potential energy” would be “EPtot” in the .out file. How can I get the energy information from solute-solute?
I have got the suggestion to use pymdpbsa. But my system is only solvent-solute, not ligand-receptor complex, so it is not suitable in my case.
Thank you for any help!
Best,
Zhonghua
Helmholtz Zentrum München
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Received on Fri Dec 06 2019 - 06:00:04 PST
