You'll find something similar in many constants -- for instance, KB is used
differently in different parts of Amber, but changing these changes test
cases, and there really is no consensus about what to do here.
All the best,
Jason
On Fri, Apr 29, 2011 at 9:03 PM, Jun Wang <jwang20.uci.edu> wrote:
> Hi, all,
>
> The code to calculate the density of the simulated system in Sander is like
> "totener%density = tmass / (0.602204d0*volume)". The constant parameter of
> 0.602204d0 in this equation should be the inverse of the atomic mass unit.
> Using the atomic mass unit of 1.660538782(83)e-27 kg which is suggested by
> NIST, this parameter should be 0.602214d0.
>
> Jun
>
>
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>
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Fri Apr 29 2011 - 13:00:05 PDT
