[CPMD-list] Re: Equilibration of organic molecules in water

[Ian R. Greig]

Dear all,

I was wondering whether anyone has any further comments on the various 
methods for equilibrating solute molecules in water.

The methods that seem to have been used are...

1) Perform a classical MD equilibration of the system prior to any CPMD 
simulation as suggested by Axel. This equilibration I assume is carried 
out in the XXX ensemble and the quantum box size used is the same as that 
from the classical equilibration.

2) Equilibrate a quantum 

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                          Ian R. Greig

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