> On Tue, Oct 18, 2011, Xiaofang Tao wrote:
> >
> > Up to now, I do not know which force field in AMBER is proper for polyethene.
> > Do I need to generate those parameters myself, or the force field will
> > just offer them.
>
> Amber does not have "built-in" parameters for polyethene, so you would have to
> generate these yourself, or use parameters from the literature.
>
> Note that conjugated molecules can be difficult beasts for MM
> parameterization, and that "crystallization" (if you mean a phase change)
> would be a challenging problem for any type of molecule. I'm not trying to
> talk you out of anything, just pointing out that this is a hard problem, and
> one that Amber was never designed to tackle.
>
> ....dac
Thank you for your attention and your advice.
--
Best regards！
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Received on Tue Oct 18 2011 - 20:00:02 PDT
