[gmx-users] PEO polymer

[Viswanadham Sridhara]

Hello Peter,
I found few of your papers earlier on poly (ethylene oxide). Good to see
your email in my inbox now.
If you can send the required topology files to simulate PEO, that would be
great.
Thanks in advance,
-Vishy!

On 7/7/06, Peter Ahlström <Peter.Ahlstrom at hb.se> wrote:
>
> Hello,
> I have got some experience with simulating pure Poly Propylene Oxide (no
> water) using the force field of Borodin and Smith. IIRC they also made a
> force field for PEO. I could try to dig out the topology files I used albeit
> they are for an older version of Gromacs. Just mail me if you wish them -
> but I will be on holiday for the coming weeks.
> Good luck
>
> Peter
> (references - in TeX-format:
> P.~Ahlstr\"om, O.~Borodin, G.~Wahnstr\"om,  E.~Wensink,
>         P.~Carlsson \& G.D.~Smith\\
>         Molecular Dynamics studies of poly(propylene oxide) using a
>         new quantum chemical force field.\\
>         J.Chem.Phys., 112 (2000) 10669-10679.
>
> C.~Tengroth, P.~Carlsson, D.~Engberg, P.~Ahlstr\"om$^*$,
>         G.~Wahnstr\"om, W.S.~Howells, L.~B\"orjesson
>         The segmental and rotational dynamics of PPO, above the glass
>         transition, investigated by
>         Neutron Scattering and Molecular Dynamics simulation.
>         Soft Materials, 3 (2005), 1-20.
>
>
> Dr. Peter Ahlström
> School of Engineering
> University College of Borås
> SE-501 90 Borås
> Ph. +46-33-435 46 75 Fax +46-33-435 40 08
> peter.ahlstrom at hb.se
> >>> muta.mestri at gmail.com 06-07-07 06:53 >>>
> Hi Gmx Users,
> Has anyone used Gromacs to simulate Poly Ethylene Oxide polymer in water?
> If so, are there any relevant websites and tutorials?
> I was involved in MD simulations of bilayers till now, and I know few
> sites
> of Dr.Tieleman's etc. Similarly are there any for Polymers too?
> Thanks in advance!
> -Vishy.
> --
> Viswanadham Sridhara,
> Graduate Research Assistant,
> Old Dominion University,
> Norfolk, VA-23529.
>
>


-- 
Viswanadham Sridhara,
Graduate Research Assistant,
Old Dominion University,
Norfolk, VA-23529.
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