AMBER Archive (2003)

Subject: Re: Acetonitrile parameters

From: Pascal Bonnet (pascal.bonnet_at_man.ac.uk)
Date: Tue Feb 04 2003 - 09:22:04 CST

Hi,

Take a look at this publication:
Journal of Computational Chemistry, 2000, 21(10), 901-908 written by Xavi Grabuleda, Carlos Jaime and Peter Kollman.
"Molecular Dynamics simulation studies of liquid acetonitrile: New six-site model".

We will include those parameters in the Richard Bryce's web page.

good luck
pascal

"N. Jiten Singh" wrote:

> Hai Amber users,
>
> Can anyone help me to get the coordinates and parameters of Acetonitile. I am performing FEP of my system with many solvent systems including Acetonitrile.
>
> Thanking you,
>
> Jiten
>
> N. Jiten Singh
> Center for Superfunctional Materials
> Department of Chemistry
> Pohang University of Science and Technology
> San 31, Hyojadong, Namgu
> Pohang 790-784, Korea
> Phone : 82-54-279-5853 ( Lab )
> Fax : 82-54-279-8137 (or +82-54-279-3399)
> Web : http://csm.postech.ac.kr/ and http://www.postech.ac.kr/e 

--
***************************************************
 Dr. Pascal Bonnet
 School of Pharmacy and Pharmaceutical Sciences,
 University of Manchester, Oxford Road,
 Manchester, M13 9PL, U.K
 Tel:(+44) (0)161 275 2431
 http://www.man.ac.uk/~mbpsspb3