Dear Xiaofang Tao,
If you decide to derive MEP-based (RESP) charge values for your
polymer, you should first read this paper:
http://onlinelibrary.wiley.com/doi/10.1002/jcc.540150705/abstract
Considering that polyethene is a long alkane chain CH3(CH2)nCH3 (i.e.
without double bond)
http://en.wikipedia.org/wiki/Polyethylene :
You could imagine a strategy to polymerise the CH2 group n times with
two terminal 'R' groups. R.E.D.-III.x & R.E.D. Server
(
http://q4md-forcefieldtools.org) deal without any problem with this
type of problem. However, in this case, I would start by looking at
the charge values for a series of alkane (Propane, Butane, Pentane,
Hexane... correctly considering chemical equivalencing). Then,
consider adding intra-molecular charge constraint during the charge
fitting step to derive the charge values and building the force field
library for the molecular fragment of your choice (to be polymerized).
regards, Francois
> I am new to AMBER, and I would like to use it to calculate the
> crystallization of polyethene.
>
> 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.
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Received on Wed Oct 19 2011 - 00:00:02 PDT
