How to set the COMPASS class2 potential parameter for water?

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1

Dear Steve,

Thanks for your response.

I also tried "angle_coeff 1 bb 14.5320267686 1.0 1.0 # Ebb: bb, M, r1 r2; M in the unit of Kcal/mole"​​, from the unit mdyn/Angstrom to kcal/mole.

But still give me the “ERROR on proc 0: Bond atoms 973 975 missing on proc 0 at step 36 (…/neigh_bond.cpp:65)​”.

Best,

Zhu​

2

A missing atom in a bond is due to bad dynamics.
I don’t know whether that is due to bad force field
params or some other problem with your initialization.

Steve