AMBER Archive (2003)

Subject: Re: chloroform, dichlormethane f.f.

From: Jose Ramon Blas (jramon_at_ub222059.pcb.ub.es)
Date: Tue Jan 14 2003 - 18:05:34 CST

Hi,
In the following paper...

"Theoretical Study of Anion Binding to Calix[4]pyrrole: the Effects of Solvent,
Fluorine Substitution, Cosolute, and Water Traces" Blas, J. R.; Marquez, M.;
Sessler, J. L.; Luque, F. J.; Orozco, M.; J. Am. Chem. Soc.; (Article); 2002;
124(43); 12796-12805

...we have employed several solvents (DMSO, Dicloromethane, Acetonitrile &
Methanol). The origin of parameters is specified there, and solvent boxes
(readable by tLEAP/xLEAP) are available upon request.

Hope this helps,

---------------------------------------------------------------------------
Jose R. Blas
Molecular Modelling & Bioinformatics e-mail: jramon_at_mmb.pcb.ub.es
IRBB, Parc Cientific de Barcelona phone: + 34 93 403 71 55
C/Josep Samitier 1-5,
08028 Barcelona

On Tue, 14 Jan 2003, Arvid Soederhaell wrote:

> Hi all
>
> Does anybody have the parameters for chloroform or dichlormethane? Or
> maybe you have seen a paper where these molecules are simulated? (No
> matter the forcefield.)
>
>
> Arvid Soderhall
>
>