Quoting pawan raghav <pwnr...@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. -Justin > -- > Pawan > ======================================== Justin A. Lemkul Ph.D. Candidate ICTAS Doctoral Scholar MILES-IGERT Trainee Department of Biochemistry Virginia Tech Blacksburg, VA jalemkul[at]vt.edu | (540) 231-9080 http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin ======================================== -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
