[AMBER] Steered/Targeted MD

From: Ahmad, Rafi <rafi.ahmad.uit.no>
Date: Thu, 15 Apr 2010 18:08:46 +0200

Dear Amber users,

I want to study the pathway and energetics of refolding of a loop in the
presence of an inhibitor. I have crystal structures for both structures
i.e refolded (with inhbitor) and non-refolded forms (without inhibitor).

I came across from literature and Amber manual that Steered MD and
Targeted MD are the two methods that can be used for this kind of
problems. But, I am unsure as to which method would be better suited to
study this particular problem.

Any suggestions are highly welcome.

Thanks in advance for reply.


AMBER mailing list
Received on Thu Apr 15 2010 - 09:30:03 PDT
Custom Search