Thank you all!
On Tue, Dec 11, 2012 at 12:54 PM, Leandro Bortot wrote:
> I have made SMD simulations in order to separate a Ca2+ ion from its
> complexation site in the protein, which had charge of about -6 e. Without
> position constraints in the protein alpha carbons it unfolded in every
I have made SMD simulations in order to separate a Ca2+ ion from its
complexation site in the protein, which had charge of about -6 e. Without
position constraints in the protein alpha carbons it unfolded in every
pull simulation.
2012/12/11 Thomas Schlesier
> wont happen, since the prob
I would also use the same residue from the pulling for the US.
One thing you should be aware of is the pulling dimension:
Now you have the pull-code only ativated for the z-direction. If you use
this still in the US the ion can move freely in the xy-plane (freely in
the sense of what is possible
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