[gmx-users] Angle parameters in Amber port and in Gromacs

Mark Abraham mark.abraham at anu.edu.au
Sat Jun 16 06:55:48 CEST 2007

> Hi,
>      While performing simulations of urea in water using the AMBER port
> for GROMACS, I noticed that the harmonic angle potential parameters in
> AMBER99 port (in ffamber99bon.itp) for the angle HNH
> (hydrogen-nitrogen-hydrogen) are (120,292.88), which are exactly the
> same parameters used by GROMACS but for the angle CNH
> (carbon-nitrogen-hydrogen) in the urea.itp file in the /top folder!
> I was just wondering if the values in AMBER port are correct or if there
> is any possibility that the line with these parameters was written in
> the wrong place in the ffamber99bon.itp .

Don't know, but if you read the paper that describes the development of
these parameters, you'd find out.


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