[AMBER] How to select groups for energy calculations-CPPtraj

From: Nikhil Maroli <scinikhil.gmail.com>
Date: Mon, 31 Aug 2020 01:14:25 +0530

Dear all,
How to select two groups for energy calculations?
I have water and peptide in the system, I'm looking for elec and van der
Waals interaction energy between them


I used
energy final :1-19 :WAT elec vdw out energy.agr

but returned an error
Error: [energy] Not all arguments handled: [ :WAT ]
1 errors encountered reading input.
Error: Error(s) occurred during execution.

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Received on Sun Aug 30 2020 - 13:00:03 PDT