Hi all,
I am dealing with a very large structure (a protein polimeric complex) and I
mast add, in order to neutralise the system, more than 2000 sodium ions. The
addions command in leap calculates an electrostatic grid to place the ions,
but this calculation is very time consuming. Actually I think that a random
positioning of the ions around the protein would be ok anyway. Is it
possible to make leap to add ions randomly?
Looking at the manual I couldn't manage to find options to do that or to
modify the grid spacing of the electrostatic calculation or other parameters
to speed up the calculation.
Thank you in advance
Stefano Pieraccini
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Received on Thu Oct 07 2010 - 07:30:06 PDT
