From: Dhiraj Srivastava (dhirajks_at_gmail.com)
Date: Sat Jun 16 2018 - 13:03:57 CDT
I figured out how can i get the vector. Its in nmwiz output file.
Sent from my iPhone
> On Jun 16, 2018, at 9:13 AM, Jérôme Hénin <jerome.henin_at_ibpc.fr> wrote:
> I don't know the specifics of NMWiz, but once you obtain the vector, you can use it within an 'eigenvector' coordinate in Colvars to do the steering.
> Your second question is risky for anyone to answer. I can only say that system knowledge is very important.
>> On 15 June 2018 at 20:59, Dhiraj Srivastava <dhirajks_at_gmail.com> wrote:
>> 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?
This archive was generated by hypermail 2.1.6 : Mon Dec 31 2018 - 23:21:11 CST