Hi,
I have a question regarding the flexible SPC water model in the framework CVFF. In this force field, the non-bond terms for SPC hydrogen and oxygen atoms are exactly the same values as in the original paper (Teleman, 1987). This also holds for the equilibrium bond and angle (1 A and 109.47 degrees). However, different values are assigned to the harmonic bond and angle coefficients, which are supposed to be 554.13 kcal/mol/A^2 and 45.77 kcal/mol/rad^2, respectively. These two coefficients are set to 540.63 kcal/mol/A^2 and 50 kcal/mol/rad^2, which are actually the values for CVFF water model. I don’t understand the reason for such inconsistency, and would be very grateful if you help me with that.
Best Regards