[gmx-users] Fatal error in grompp

Saumyak Mukherjee mukherjee.saumyak50 at gmail.com
Mon Nov 27 11:26:29 CET 2017

Dear All,

I want to calculate the interaction energy between water and protein
backbone. However, in mdp file, when I am using

energygrps = SOL backbone

​grompp is returning the following error.

Fatal error:
atoms 1 and 2 in charge group 1 of molecule type 'Protein_chain_A' are in
different energy groups

Can someone kindly point out my mistake?​

Thanks & regards,

*Saumyak Mukherjee*

Senior Research Fellow,
Prof. Biman Bagchi's Lab,
Solid State and Structural Chemistry Unit,
Indian Institute of Science,
Bangalore - 560012,
Karnataka, India.‌

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