[AMBER] Why does makeCHIR_RST create restraints for side chains?

From: Stefan Ivanov <bindqgodzgun.abv.bg>
Date: Tue, 27 Nov 2018 11:11:39 +0200 (EET)

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:
&amp;rst iat=5,10,8,9,
r1=10., r2=60., r3=80., r4=130., rk2 = 10., rk3=10.,
  Why is it creating this restraint? Also, what are trans-omega constraints and why are they also being created?
AMBER mailing list
Received on Tue Nov 27 2018 - 01:30:02 PST
Custom Search