On Tue, Aug 13, 2013, William Cantara wrote:
>
> I like to do something similar to Targeted MD except that I would like to use
> a fit with experimental data rather than RMSD from a reference structure.
The "NMR" section of sander and pmemd has lots of examples of adding potential
terms that involve a fit to experimental data. That might be a guide for you.
You are likely to get more focussed advice if you indicate what sort of energy
penalty term you have in mind.
...dac
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Received on Wed Aug 14 2013 - 05:00:03 PDT
