Hello all,
Thanks for you past advice, I've not been replying to posts much but I have
greatly appreciated your help. It has been a long road for this side
project of mine and this should hopefully be the last issue in
parameterization.
I am using the paramfit tool to fit parameters to a number of minimized
structure energies for the liganded ferrous heme systems. But whenever I
use the simplex it sometimes produces negative bond force constants (which
are bad). This almost always occurs if both algorithms are used in sequence.
What can I do to prevent this? Or is this a bug?
-David
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Received on Thu Feb 11 2016 - 16:00:05 PST
