> 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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Dear Francois,
Thank you for kind reminding :) I am very appreciate it.
Best regards, Xiaofang Tao
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Received on Thu Oct 20 2011 - 01:00:04 PDT
