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://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
Received on Tue Feb 04 2003 - 07:22:04 PST
