Minimisation Protocol

From: Philip Peartree (
Date: Fri Oct 02 2009 - 11:36:49 CDT


I'm interested in what people do for pre-MD minimisation, e.g., do
people fix any atoms, constrain any atoms, how many steps do people
do? I have previously run about 10000 steps of unrestrained

This is on a enzyme in a water box, approx 50000 atoms.

Philip Peartree
University of Manchester

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