[AMBER] Total Energy Decomposition

From: daniele selli <daniele.selli.unimib.it>
Date: Mon, 21 May 2018 13:06:56 +0200

Dear All,

I am pretty new in the AMBER community and I am now facing an issue with
the decomposition of the total energy.

I have a system (let say A+B+C) composed of different components and I
like to have the energy contribution to the total one for each different
residue of the
system (A, B and C). It would be also nice to decompose the energy of A,B
and C in BOND, ANGLE, DIHE and so on contributions. Is that possible?

PS: googling I have just found people calculating binding free energy
with mmpbsa.py, but this is something different from what I want.

Thank you so much for your help,
Best Regards

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Received on Mon May 21 2018 - 04:30:02 PDT
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