[phenixbb] switch off anti-bump restrain

Ralf W. Grosse-Kunstleve rwgk at yahoo.com
Wed Dec 8 06:10:34 PST 2010

Hi Agnieszka,
To control the anti-bumping interactions simply assign altlocs "A" and "B" to 
the water molecules. The rules for the interactions are very simple:
  " " interacts with "A", "B", "C", etc. (any non-blank)
  "X" interacts with " " and "X" (where "X" is any non-blank) but not any other 

----- Original Message ----
> From: Agnieszka <kiliszek at ibch.poznan.pl>
> To: PHENIX user mailing list <phenixbb at phenix-online.org>
> Sent: Wed, December 8, 2010 4:59:26 AM
> Subject: [phenixbb] switch off anti-bump restrain
> Hi,
> I have double conformation of my residue. There is a water molecule  that 
>interacts with conformation A. In the same time the water is very close to  
>conformation B. During the refinement the water is pushed out. I try to switch  
>off the site refinement of the water and some atoms of conformation b but it  
>didn't work out for me. Do you know how can I switch off the anti-bump restrain  
>of this two guys?
> Thank you
> Agnieszka  Kiliszek
> _______________________________________________
> phenixbb mailing  list
> phenixbb at phenix-online.org
> http://phenix-online.org/mailman/listinfo/phenixbb

More information about the phenixbb mailing list