Dear Amber users,
I am running replica exchange simulations of a protein and so I used
makeCHIR_RST to create restraints for the backbone peptide groups. However, in the output from
makeCHIR_RST I see that it is also creating restraints for the side chains. For example, for residue 1 (methionine in this case), I see
# #
chirality for residue 1 atoms:
CA CG HB2 HB3
&rst iat=5,10,8,9,
r1=10., r2=60., r3=80., r4=130., rk2 = 10., rk3=10.,
&end
Why is it creating this restraint? Also, what are trans-omega constraints and why are they also being created?
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Received on Tue Nov 27 2018 - 01:30:02 PST
