From owner-chemistry@ccl.net Wed Apr 19 21:36:00 2006 From: "Chris Moth chris.moth*o*vanderbilt.edu" To: CCL Subject: CCL: Imidazoliums Message-Id: <-31559-060419153328-27875-9ZBvrVZTzxE/BeRoZ6Ga8Q+/-server.ccl.net> X-Original-From: Chris Moth Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Wed, 19 Apr 2006 13:47:33 -0500 MIME-Version: 1.0 Sent to CCL by: Chris Moth [chris.moth^^vanderbilt.edu] You might take a peek at the "HIP" (protonated histidine) residue in the AMBER force field for some inspiration/validation. See page 5190 of Cornell et. al, J. Am. Chem. SOC. 1995, 117, 5179-5197 Though, imidazolium should likely be parameterized in the context of your particular MD force field. John Daily john.daily],[colorado.edu wrote: > Sent to CCL by: John Daily [john.daily,colorado.edu] > > --Apple-Mail-3--396696999 > Content-Transfer-Encoding: 7bit > Content-Type: text/plain; > charset=US-ASCII; > delsp=yes; > format=flowed > > Folks, > > Does anyone have experience with charged imidazoliums? I am doing > molecular dynamic calculations on small droplets of ionic liquids. > Obviously as the size of the drops increases, using quantum methods > gets too expensive. However, I have not been able to find force field > parameters for N+ CCNC five member rings. In particular bond > stretching, angle bending and torsional parameters. > > Any suggestions appreciated. > > John > University of Colorado at Boulder > > > --Apple-Mail-3--396696999 > Content-Transfer-Encoding: quoted-printable > Content-Type: text/html; > charset=ISO-8859-1 > > -khtml-line-break: after-white-space; ">Folks,

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Does anyone have experience = > with charged imidazoliums? I am doing molecular dynamic calculations on = > small droplets of ionic liquids. Obviously as the size of the drops = > increases, using quantum methods gets too expensive. However, I have not = > been able to find force field parameters for N+ CCNC five member rings. = > In particular bond stretching, angle bending and torsional = > parameters.=A0

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Any suggestions = > appreciated.

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John

style=3D"margin: 0.0px 0.0px 0.0px 0.0px"> size=3D"3" style=3D"font: 12.0px Helvetica">University of Colorado at = > Boulder

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