Re: [AMBER-Developers] About the HW-OW-HW angle force constant

From: Carlos Simmerling <carlos.simmerling.gmail.com>
Date: Thu, 05 Apr 2018 00:17:32 +0000

Since the water is rigid and there is a bond between the H atoms, does the
force constant matter?

On Wed, Apr 4, 2018, 8:14 PM pengfei li <ldsoar1990.gmail.com> wrote:

> Hi Everyone,
>
> Does anybody know how does the force constant for HW-OW-HW angle come
> from? I found it is 100.0 kcal/(mol*Rad^2) but 50.0 kcal/(mol*Rad^2) is a
> more reasonable choice based on Hessian matrix of B3LYP/6-31G* level of
> calculations. However, I could not find a value in the original TIP3P/TIP4P
> article (Jorgensen, W. L.; Chandrasekhar, J.; Madura, J. D.; Impey, R. W.;
> Klein, M. L. J. Chem. Phys. 1983, 79, 926-935.). So I am just curious about
> what does the original value come from? Thanks!
>
> Best regards,
> Pengfei
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Received on Wed Apr 04 2018 - 17:30:03 PDT
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