Dear All,
I would like to know how chirality restraints work in the NMR structure
prediction. I know that when the temperature is increased in the
simulated annealing protocol, the structure can go to some unwanted
geometries. As a result, chirality restraints are used to keep the
structures in their known geometries.
makeCHIR_RST will create the necessary chiral restraints, but I do not
understand what the created restraint output means. For instance, I have
the following lines in the rst.CHIRALITY file:
#
# chirality for residue 1 atoms: C2' O4' N9 H1'
&rst iat=28,8,11,10,
r1=10., r2=60., r3=80., r4=130., rk2 = 10., rk3=10., &end
#
What exactly do these lines mean? I assume that r_i's are the angles, but
how would someone calculate the restraint energy if the angle is, let's
say 200? I tried to make an analogy with the definition of improper
torsions, but could not figure it out. Any information/link is
appreciated. Thanks in advance.
Ilyas Yildirim, Ph.D.
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= Hutchison Hall B#10 - Department of Chemistry =
= - University of Rochester =
= 585-275-6766 (office) - =
=
http://www.pas.rochester.edu/~yildirim/ =
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Received on Wed Apr 07 2010 - 11:00:04 PDT
