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I have a macromolecule which I have solvated in a WATBOX216
in xleap. I understand that the WATBOX216 that xleap is creating
is an already pre-equilibrated one, and it places the waters in the places
where there will not be bad contacts. Then, is it necessary to
run a minimisation of only the solvent molecules with the solute
fixed? Or is it correct to just start minimising the whole
complex structure?
Thank you
s. nunez
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Received on Tue Jan 15 2002 - 11:11:04 PST
