Hi, I just try to reproduce what you told before about the butane molecule
(C-C-C) angle.
What I have here is:
111.3 - using GAFF
111.1 - using UFF
and
111.5 using MMFF94.
I'm using version 1.0.3
2012/9/15 John Doe <helstr...@hotmail.com>
> Using GAFF (general amber force field) to optimize butane, it's giving a
> C-C-C angle of 131.1 degrees however UFF and MMFF give an angle of 111.1
> degrees. Is this a problem with the force field of am I not understanding
> something?
>
> Thanks.
>
>
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