On Tue, Oct 18, 2011, 陶晓芳 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
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Received on Tue Oct 18 2011 - 05:30:03 PDT
