[gmx-users] Questions about water in Gromacs

Jianhui Tian jianhuitian at gmail.com
Thu Aug 24 17:21:37 CEST 2006


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

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.


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