Dear Bulletin Board,
I received this information from Axel Bruenger, who rightly corrected me on the
modification to be made to the bindividual.inp file:
>As an fyi, the sigmas should be made smaller to get a narrower B-factor
>differences.
My previous post:
> You modify the file bindividual.inp
>
> This section:
> {* target sigma values for restrained B-factor refinement *}
>
> {* mainchain bonds *}
> {===>} bsig_main=1.5;
> {* mainchain angles *}
> {===>} asig_main=2.0;
>
> {* sidechain bonds *}
> {===>} bsig_side=2.0;
> {* sidechain angles *}
> {===>} asig_side=2.5;
>
> I cannot remember in which direction the values have to go. I think up.
So the values have to go down. The precise values I used are somewhere on a DAT
tape and we have no DAT reader here anymore...
Fred.
