[gmx-users] Query regaring potential energy obtained using energy groups

Nashit Jalal 17250017 nashit.jalal at iitgn.ac.in
Fri Aug 30 12:22:12 CEST 2019


Dear all
I have a system with 3 protein chains A B and C. I want to calculate the
potential energy between different chains.
I created energy groups by creating a new index file.
If I calculate potential energy between  C as one group and (AB) as another
group, will it contain the potential energy of interaction between A and B
too?

Your kind guidance in this matter is highly appreciated.

Regards
Nashit Jalal
IIT Gandhinagar
India


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