[gmx-users] Force constant defined in flexible TIP3P water model

Bert bert.ustc at gmail.com
Sun Oct 5 13:25:23 CEST 2008

Dear Gromacs Users,
I have a simple question about the force constants of flexible TIP3P water
model defined in Gromacs. From the literature (THE JOURNAL OF CHEMICAL
PHYSICS 124, 024503 2006), the force constant for bond and angle is 1059.162
kcal/mol/angstrom^2 and 68.087 kcal/mol/rad^2, which is equivalent to 443153
kJ/mol/nm^2 and 285 kJ/mol/rad^2, respectively. These two values are
inconsistent with the corresponding values in tip3p.itp, which gives
502416.0 kJ/mol/nm^2 for bond and  628.02 kJ/mol/rad^2 for angle. I wanna
know which one will be ok to use. Thanks for your attention.

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