Hello Peter,<br>I found few of your papers earlier on poly (ethylene oxide). Good to see your email in my inbox now.<br>If you can send the required topology files to simulate PEO, that would be great.<br>Thanks in advance,
<br>-Vishy!<br><br><div><span class="gmail_quote">On 7/7/06, <b class="gmail_sendername">Peter Ahlström</b> <<a href="mailto:Peter.Ahlstrom@hb.se">Peter.Ahlstrom@hb.se</a>> wrote:</span><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
Hello,<br>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.
<br>Good luck<br><br>Peter<br>(references - in TeX-format:<br>P.~Ahlstr\"om, O.~Borodin, G.~Wahnstr\"om, E.~Wensink,<br> P.~Carlsson \& G.D.~Smith\\<br> Molecular Dynamics studies of poly(propylene oxide) using a
<br> new quantum chemical force field.\\<br> J.Chem.Phys., 112 (2000) 10669-10679.<br><br>C.~Tengroth, P.~Carlsson, D.~Engberg, P.~Ahlstr\"om$^*$,<br> G.~Wahnstr\"om, W.S.~Howells, L.~B\"orjesson
<br> The segmental and rotational dynamics of PPO, above the glass<br> transition, investigated by<br> Neutron Scattering and Molecular Dynamics simulation.<br> Soft Materials, 3 (2005), 1-20.<br>
<br><br>Dr. Peter Ahlström<br>School of Engineering<br>University College of Borås<br>SE-501 90 Borås<br>Ph. +46-33-435 46 75 Fax +46-33-435 40 08<br><a href="mailto:peter.ahlstrom@hb.se">peter.ahlstrom@hb.se</a><br>>>>
<a href="mailto:muta.mestri@gmail.com">muta.mestri@gmail.com</a> 06-07-07 06:53 >>><br>Hi Gmx Users,<br>Has anyone used Gromacs to simulate Poly Ethylene Oxide polymer in water?<br>If so, are there any relevant websites and tutorials?
<br>I was involved in MD simulations of bilayers till now, and I know few sites<br>of Dr.Tieleman's etc. Similarly are there any for Polymers too?<br>Thanks in advance!<br>-Vishy.<br>--<br>Viswanadham Sridhara,<br>Graduate Research Assistant,
<br>Old Dominion University,<br>Norfolk, VA-23529.<br><br></blockquote></div><br><br clear="all"><br>-- <br>Viswanadham Sridhara,<br>Graduate Research Assistant,<br>Old Dominion University,<br>Norfolk, VA-23529.