AMBER Archive (2005)

Subject: Re: AMBER: MD problems/shake

From: Bill Ross (ross_at_cgl.ucsf.edu)
Date: Mon Dec 19 2005 - 17:54:01 CST


You might want to analyze the trajectory and see what interaction
is causing the problem, then add the restraint to counteract that.
E.g. if an angle restraint is indicated, see how tight the angular
range needs to be, then experiment with increasing the force.

Bill
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