Hi David
Thank you so much for the hint. In this paper I found that a modified
version of original published parameters (Fox and Kollman JPCB 1998) are
adopted for nowadays Amber force filed. But in the paper, it did not
mention if it's a rigid model or flexible one. Actually, I found a note in
the paper that "0.325 instead of 0.255 for epsilon of CL was used ", and
the 0.255 value corresponds to the rigid model developed in the original
paper by Fox as listed below:
R epsilon
CL (rigid models) 2.0000 0.255
CL (flexible models) 1.9480 0.265
So is this indicate the current chloroform model used in Amber is a fixed
model??
Thanks.
2011/12/30 case <case.biomaps.rutgers.edu>
> On Fri, Dec 30, 2011, Robert Woodwhite wrote:
> >
> > So can you tell me where the parameters for chloroform in Amber comes
> > from?
>
> The original publication is here:
>
> P. Cieplak, J. W. Caldwell, P. A. Kollman
> J. Comp. Chem. 2001,22,1048
>
> But double check that the parameters in your files match the paper.
>
> ...dac
>
>
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Received on Fri Dec 30 2011 - 11:30:02 PST
