From owner-chemistry@ccl.net Thu Apr 20 06:28:00 2006 From: "Gerhard Goldbeck-Wood gerhard-$-accelrys.com" To: CCL Subject: CCL: Imidazoliums Message-Id: <-31562-060420054243-16690-QoPz11MhY3au1fz3RonPoA!A!server.ccl.net> X-Original-From: Gerhard Goldbeck-Wood Content-Type: multipart/alternative; boundary="=_alternative 0030CCE580257156_=" Date: Thu, 20 Apr 2006 09:53:21 +0100 MIME-Version: 1.0 Sent to CCL by: Gerhard Goldbeck-Wood [gerhard^accelrys.com] This is a multipart message in MIME format. --=_alternative 0030CCE580257156_= Content-Type: text/plain; charset="US-ASCII" 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" Sent by: owner-chemistry+/-ccl.net 20/04/2006 02:37 Please respond to "CCL Subscribers" To "Goldbeck-Wood, Gerhard " cc 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] > > --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

class=3D"khtml-block-placeholder">= > > --Apple-Mail-3--396696999--http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt-- Click on the link below to report this email as spam https://www.mailcontrol.com/sr/+ekFIbqMcl+UPVL4!y7!jqzkJo7+WdEatr9E8jUNFkkT4TAAHf9uI794mQMLTjGJaQ320Ff6hbJ!1b6bphBfPnEJRSe7s+flXPWLulwBO+74CU9ch0DYUzbB75xysHH6DGY791P62HEUNMLbAg4L1vG5e!bFjUXMdRghvvB84VZeWkX8sn0FUQVipYc8KWsUNEcPBPV2UIGcIZeSnKoedcVf9cNpu7OS --=_alternative 0030CCE580257156_= Content-Type: text/html; charset="US-ASCII"
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>
Sent by: owner-chemistry+/-ccl.net

20/04/2006 02:37

Please respond to
"CCL Subscribers" <chemistry+/-ccl.net>

To	"Goldbeck-Wood, Gerhard " <gerhard+/-accelrys.com>
cc
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] > > --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 > > <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--> > > > > http://www.ccl.net/cgi-bin/ccl/send_ccl_message http://www.ccl.net/cgi-bin/ccl/send_ccl_message http://www.ccl.net/chemistry/sub_unsub.shtml Search Messages: http://www.ccl.net/htdig (login: ccl, Password: search) http://www.ccl.net/spammers.txt -- Click on the link below to report this email as spam https://www.mailcontrol.com/sr/+ekFIbqMcl+UPVL4!y7!jqzkJo7+WdEatr9E8jUNFkkT4TAAHf9uI794mQMLTjGJaQ320Ff6hbJ!1b6bphBfPnEJRSe7s+flXPWLulwBO+74CU9ch0DYUzbB75xysHH6DGY791P62HEUNMLbAg4L1vG5e!bFjUXMdRghvvB84VZeWkX8sn0FUQVipYc8KWsUNEcPBPV2UIGcIZeSnKoedcVf9cNpu7OS
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