Dear All,
It is my understanding that the TIP3P water model has the O-H bond
restrained (frozen), hence to use this as a solvent in a model, SHAKE
should really be used.
Is this correct? What artifacts may be introduced by running a
simulation with TIP3P solvent without SHAKE?
As a side question from this, what artifacts may be introduced by
running a simulation with SHAKE enabled but using 1fs timesteps?
Thanks,
Mark Williamson
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Received on Sun Jun 04 2006 - 06:07:07 PDT
