Re: Teflon New Residue

From: Rawan Al Nsour (alnsourra_at_vcu.edu)
Date: Fri May 02 2014 - 11:10:38 CDT

I think it is doable

On Fri, May 2, 2014 at 11:43 AM, Hongbo Du <hongbodu_at_uark.edu> wrote:

> Hi, Rawan,
>
> I don't think the Charmm force field can work well with the Teflon long
> chain in my opinion because CHARMM was generated from protein and RNA,
> etc., not for amorphous materials. Please check the COMPASS force field
> available with Materials Studio. I am working on one material similar to
> Teflon with MS. At first you can try.
>
> Good luck.
>
> Hongbo
>
> ________________________________________
> From: owner-namd-l_at_ks.uiuc.edu [owner-namd-l_at_ks.uiuc.edu] on behalf of
> Rawan Al Nsour [alnsourra_at_vcu.edu]
> Sent: Friday, May 02, 2014 9:57 AM
> To: namd-l
> Subject: namd-l: Teflon New Residue
>
> Dear All,
>
> I am working in teflon polymer long chain C200F402 . I derived the charges
> I need to build a new residue for CF3 and F3 as agroup and CF2 anf F2 as a
> group, my question is CF3 is connected to CF2 and the latter is connected
> to rest of same CF2 in that long chain ending with CF3, is this residue
> representing this long chain?
>
> RESI AAA 0.00
> Group
> Atom C1 C3 -0.27 ! F11 F21
> Atom F11 F3 0.09 ! \ |
> Atom F12 F3 0.09 ! F12-C1-------C2--
> Atom F13 F3 0.09 ! / |
> Group F13 F22
> Atom C2 C2 -0.18
> Atom F21 F2 0.09
> Atom F22 F2 0.09
>
> Thanks,
> Rawan
>
>
>
> --
> Rawan Al Nsour
> Ph.D. Candidate
> Department of Mechanical and Nuclear Engineering
> School of Engineering, Virginia Commonwealth University
> E-mail: alnsourra_at_vcu.edu<mailto:alnsourra_at_vcu.edu>
> 401 W. Main Street, Room E3216
> P.O. Box 843015
> Richmond, Virginia 23284-3015
>
>
>
>
>
>
>
>

-- 
Rawan Al Nsour
Ph.D. Candidate
Department of Mechanical and Nuclear Engineering
School of Engineering, Virginia Commonwealth University
E-mail: alnsourra_at_vcu.edu
401 W. Main Street, Room E3216
P.O. Box 843015
Richmond, Virginia 23284-3015

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