[gmx-users] PR

Justin A. Lemkul jalemkul at vt.edu
Fri Nov 26 16:38:30 CET 2010

Quoting pawan raghav <pwnrghv at gmail.com>:

> I have read that SPC/SPCE is an rigid and pre-equilibrated 3 point water
> model. Is it likely mean that position restrained dynamics is not required.

As soon as you introduce a protein or anything else, this is no longer true.

> If we are not intersted in position restrained dynamics then what are the
> criteria for system needed.

Equilibration is successful when the physical observables of interest have
converged.  Without restraints, the protein structure can be subjected to
artifactual forces imparted by solvent reorganization.


> --
> Pawan


Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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