AMBER Archive (2002)

Subject: minimising WATBOX216

From: sara nunez (mbdtssn_at_hotmail.com)
Date: Tue Jan 15 2002 - 13:11:04 CST

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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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