Sv: [gmx-users] PEO polymer
Peter.Ahlstrom at hb.se
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.
(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!
Graduate Research Assistant,
Old Dominion University,
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