From: Mert Gür (gurmert_at_gmail.com)
Date: Wed Aug 15 2012 - 16:08:52 CDT
Dear all,
In TMD the force on each atom is given by the gradient of the
potential; [image:
$\displaystyle U_{TMD} = \frac{1}{2} \frac{k}{N} \left[ RMS(t) - RMS^*(t)
\right]^2$]
The TMD output consists of lines of the form:
*TMD ts targetRMS currentRMS.*
So....
I plan to evaluate the total work applied in the TMD simulation as
*W=sum_along_path( F*delta_X )*
where
*F(i)=k ( currentRMS(i) - targetRMS(i) )
delta_X(i)=**currentRMS(i+1) - currentRMS(i)
i *is the TMD step number (or output number)*.
*Did anyone have performed work calculations in TMD before ? If so are
there any source/publication/suggestions I can refer to ?
Do you think it makes sense to evaluate the work values as I indicated
above? Are there any problems in terms on how I interpret the TMD output
and use them to evaluate work values.
Best,
Mert
*
*
This archive was generated by hypermail 2.1.6 : Tue Dec 31 2013 - 23:22:23 CST