[gmx-users] Questions Regarding principal components analysis
apramita.chand at gmail.com
Tue Feb 7 10:43:09 CET 2017
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?
More information about the gromacs.org_gmx-users