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lennard jones potential calculation

luca
lucabelmonte@gmail.com


Dear All,

I am trying to calculate the lennard jones potential of a zinc2+ ion.
in order to replicate the work that prof Karplus already done (http://onlinelibrary.wiley.com/doi/10.1002/prot.340230104/abstract) and use it as a benchmark for new calculation.

Roughly, my idea is to move the water molecule (or the zinc ion) from near to 0.1 angstrom to 10 angstrom. This process results in several jobs (as many as the number of point I want to have). I guess I could do the same, with more accurate results, with a surface scan.

While it seems that the shape of the Energy vs Distance is near to that showed in the so far discussed paper the values are different, in particular for the energy, that is low and low, while the distance at which the wheel is found is really near.

To do that I am using the total energy the FF outputs in the log file.

Do you have some experience with this issue? Could you suggest a strategy to work with?

Thank you and happy new year!
Luca


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