Sv: [gmx-users] PEO polymer

Peter Ahlström Peter.Ahlstrom at
Fri Jul 7 13:09:02 CEST 2006

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

(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
>>> muta.mestri at 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!
Viswanadham Sridhara,
Graduate Research Assistant,
Old Dominion University,
Norfolk, VA-23529.

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