[gmx-users] "energygrps" option for separating Bonded interactions

Debdas Dhabal ddhabal at seas.upenn.edu
Fri May 18 22:01:38 CEST 2018

Dear all,

I wonder if GROMACS has "energygrps" option (or any other similar options)
for bonded interactions (E_bond, E_ang, E_dih) for different groups. Let's
say I have three different chains in a single box and I want to extract the
bonded interactions for every chain separately. Would I be able to do that
on the fly during Gromacs run. I went through the webmanual and gmx_user
page but didn't find any solution for that. I would be very grateful if
someone could help me sharing how I could do this.

Thanks in advance.

With rrgards
Debdas Dhabal
Postdoctoral Researcher.
SEAS, Department of Chemical and Biomolecular Engineering,
The University of Pennsylvania, Philadelphia, PA 19104, USA.

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