Hi,
Thank you for the suggestions.
The water numbers should be fine. Becuase I can run the same system in AMBER ok. I have done minimization. And the system explodes during the equilibrium process.
I compared the energy of different component between AMBER and Gromacs. For all these components, BOND energy always has big difference for the same component between AMBER ang Gromacs. While the ANGLE, DIHEDRAL and LJ etc are consistent with each other. I can't figure out why.
Thanks.
Justin
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