Dear All, I have some questions regarding principal components analysis: 1) Is free energy calculations necessary for principal components analysis? I have performed usual MD simulations for my system of a small peptide in solution. If free energy calculations are necessay , I will have to redo all the simulations??
2) The simulations are 15-20ns long. Is this sufficient to do PCA?Or is it just for longer trajectories? Regards, Apramita -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
