[gmx-users] Type of function for bond or bend in SPC/E or TIP3P model

Mark Abraham mark.j.abraham at gmail.com
Mon Feb 17 14:37:04 CET 2014


Those water models are rigid, so the question doesn't really apply. But you
can see in their .itp files what they would use if they were flexible,
which tends to be the kind of thing you suggested. The bonded function type
numbers can be looked up in tables in manual section 5.7, which
cross-references the equations in chapter 4.


On Mon, Feb 17, 2014 at 11:56 AM, leila salimi <leilasalimi at gmail.com>wrote:

> Dear All,
> I would like to be sure about the formula for Bond and Angle in itp files,
> like for SPC/E or TIP3P?
> Is it like a harmonic form 1/2*K*(R-R0)^2 or K*(R-R0)^2  ?
> Thanks very much and regards,
> Leila
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