AMBER Archive (2004)

Subject: AMBER: Slowly releasing restraints

From: Marcin Krol (mykrol_at_cyf-kr.edu.pl)
Date: Tue Nov 30 2004 - 05:12:37 CST

Hello,

I am using amber to refine fragments of a large, multi-domain protein.
I would like to start with fully restraint structure and slowly decrease
restraints during MD. However, the value of RESTRAINT_WT keyword cannot be
varied (or can it be??) and I don't know how to vary weight/harmonic force
constant in GROUP information. Is there a way to gradually decrease
restraint force in one MD run, or I have to run several MD with different
RESTRAINT_WT (or weight in GROUP information) values?

Thank you in advance for your help
marcin
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