From: Dhiraj Srivastava (dhirajks_at_gmail.com)
Date: Fri Jun 15 2018 - 13:59:07 CDT
Hi all
I have done some MD simulation and principal component analysis
using NMWiz. Now I want to extract out the vectors corresponding to some of
the mode (for a group of atom) and use them for steered MD. How can I do
that? also in the absence of any information about conformation change, is
it reasonable to do steered MD in the direction of principal components?
Thanks
Dhiraj
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