Density is always low at first when solvating because the
solvation procedure leaves vdw voids. One runs NPT to allow
the density to equilibrate to ~1. Often the solute is held
with weak cartesian restraints and/or gradual warming is
done to keep the solute reasonable while the initial stress
in the water relaxes.
See the tutorials for examples.
Bill
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Received on Mon Aug 02 2010 - 08:30:03 PDT
