> ntt=1, tempi=0.0, temp0=300.0, tautp=1.0,
> ...
> why we are giving a restrain to the molecule
The warming from 0-300K is too fast for an unrestrained molecule.
An alternative would be to warm more slowly, but fast+restraints
might be better for equilibrating the water quickly.
Bill
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Received on Wed Mar 31 2010 - 10:30:03 PDT
