I've pretty much fixed my problems with the heat capacity calculation.
All I must do now is compute the quantum corrections for glycerol (which,
in themselves, may prove a formidable task).
Anyone in the future who reads this can contact me if they have questions
along this line.
Dave
On Fri, 19 Oct 2007, David Cerutti wrote:
> I wanted to add that I was not at first taking into account the -2.22
> cal/mol-K correction for quantum effects that Yujiw Wu did. This means that
> ONE of my answers is closer to the value he reported, enough that I would be
> satisfied with the agreement. I'm now repeating his experiment as best I can
> in AMBER, but I have to use 256 molecules rather than 216 for fear that the
> box will get too tight for the 9A cutoff.
>
> Out of curiosity, what would happen if the nonbonded pair list cutoff (as
> opposed to the direct interaction cutoff) were larger than half the box
> length?
>
> Thanks!
>
> Dave
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Received on Wed Oct 24 2007 - 06:07:34 PDT
