On Fri, Dec 30, 2011, Robert Woodwhite wrote:
>
> 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??
You know officially know more than I do about this subject. I suspect you
will have to make some test runs (e.g. on pure chloroform) to know what
results to expect.
....dac
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Received on Mon Jan 02 2012 - 20:00:02 PST
