AMBER Archive (2006)

Subject: AMBER: SHAKE, TIP3P and 2fs Timesteps

From: Mark Williamson (Mark.Williamson_at_imperial.ac.uk)
Date: Wed May 31 2006 - 12:32:56 CDT

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
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu