Hello,
I've been trying to use harmonic restraints in Refmac by creating a .txt
file with the following in it:
external harmonic residues from 2 H to 4 H
external harmonic residues from 17 H to 19 H
external harmonic residues from 26 H to 28 H
I've used it both with and without the 'sigma' value at the end of each
line. Either way restraints do not hold during restrained refinement.
These few rotamers which I fix in Coot, validate in Phenix, refine in
Refmac, and validate again in Phenix keep getting pushed into areas that
are not favored. I would love to hear some ideas as I'm out and this model
is otherwise done.
Thanks in advance!
-Jon
Here is the link to harmonic restraints link if anyone is curious:
http://www.ccp4.ac.uk/dist/html/refmac5/keywords/keywords_5_5.html#Harmonic
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