GROMACS modification: Yes/No
Here post your question:
I have a problem with the simulation protein-ligand complex. I receive this fatal error during energy minimization. how can solve it?
program: gmx mdrun, version 2020
Source file: src/gromacs/pbcutil/mshift.cpp (line 904)
MPI rank: 0 (out of 32)
There are inconsistent shifts over periodic boundaries in a molecule type
consisting of 63 atoms. The longest distance involved in such interactions is
9.690 nm which is above half the box length. Either you have excessively large
distances between atoms in bonded interactions or your system is exploding.