[gmx-users] residue-ligand interaction energy using rerun option in mdrun

vijayakumar gosu vijayakumargosu at gmail.com
Thu Aug 23 12:34:19 CEST 2018

Dear gromacs users,

I want to calculate the interaction energies of one particular residue with
RNA using rerun option. however i indexed the residue with RNA. in my mdp
file i have given energy groups as a r_100 RNA.
i ended up with an error Fatal error:
"21510 atoms are not part of any of the T-Coupling groups". in T-Coupling i
have provided r_100_RNA. I guess the error is because of T-Coupling
considers the whole protein rather than one residue, because my protein
dimer has  21528 atoms. The residue which i am looking has18 atoms. can
anyone suggest me how can I rectify this....

Thanks in advance.

Vijayakumar Gosu

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