CCL: Imidazoliums




There is a new review article on the subject matter which may be of interest:

Molecular Simulation  
   Publisher:   Taylor & Francis  
   Issue:   Volume 32, Number 01 / January 2006  
   Pages:   1 - 10  
    DOI:   10.1080/08927020500486627  

The simulation of imidazolium-based ionic liquids
P. A. Hunt
Imperial College London, Chemistry Department, London, SW7 2AZ, UK


Gerhard Goldbeck-Wood, PhD
Nanotechnology Consortium Director
Accelrys



"Chris Moth chris.moth*o*vanderbilt.edu" <owner-chemistry+/-ccl.net>
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20/04/2006 02:37

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Subject
CCL: Imidazoliums





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]
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> 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
>
>
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> <HTML><BODY style=3D"word-wrap: break-word; -khtml-nbsp-mode: space; =
> -khtml-line-break: after-white-space; ">Folks,<BR><DIV></DIV><DIV><BR =
> class=3D"khtml-block-placeholder"></DIV><DIV>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</DIV><DIV><BR =
> class=3D"khtml-block-placeholder"></DIV><DIV>Any suggestions =
> appreciated.</DIV><DIV><BR =
> class=3D"khtml-block-placeholder"></DIV><DIV>John</DIV><DIV><P =
> style=3D"margin: 0.0px 0.0px 0.0px 0.0px"><FONT face=3D"Helvetica" =
> size=3D"3" style=3D"font: 12.0px Helvetica">University of Colorado at =
> Boulder</FONT></P> </DIV><BR =
> class=3D"khtml-block-placeholder"></BODY></HTML>=
>
> --Apple-Mail-3--396696999-->
>
>
>
>


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