From owner-chemistry@ccl.net Tue Apr 18 22:39:00 2006 From: "John Daily john.daily],[colorado.edu" To: CCL Subject: CCL: Imidazoliums Message-Id: <-31549-060418223731-20592-EV16zmG/JrE6hstG/BVXJA^^server.ccl.net> X-Original-From: John Daily Content-Type: multipart/alternative; boundary=Apple-Mail-3--396696999 Date: Tue, 18 Apr 2006 20:37:07 -0600 Mime-Version: 1.0 (Apple Message framework v749.3) 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 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.=A0

Any suggestions = appreciated.

John

University of Colorado at = Boulder

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