AMBER Archive (2007)

Subject: Re: AMBER: Distance restraint to centre of mass

From: David A. Case (case_at_scripps.edu)
Date: Sat Mar 31 2007 - 22:13:48 CST

On Fri, Mar 30, 2007, Evan Kelly wrote:
>
> I was hoping to use a distance restraint in an MD simulation where
> certain small groups of atoms are restrained away from the centre of
> a protein (ie. I want them to experience a radially outward force).

You probably should consider a "targetted" restraint, that allows you to
define a restraint that moves the particle away from some position, but
doesn't depend on direction.

....good luck...dac

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu