Hi
I am performing a protein-inhibitor MD simulation study, and there is an error at the nvt equilibration stage. The error is:
The sum of the two largest charge group radii (14.861315) is larger than rlist (1.000000)
Kindly suggest the changes in the .mdp file or any other ?
Justin Lemkul
Probably the coordinates are simply broken across periodic boundaries. Use gmx trjconv -pbc whole to reconstruct them and try again.
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