[phenixbb] grouped occupancy definitions

Dr. Mark Mayer mayerm at mail.nih.gov
Thu Oct 15 12:27:09 PDT 2009

Hi Pavel,

I'm digging in docs and list serv but could not find out, and figured 
you probably know faster.

I need to make an occ.params file for some groups of  non adjacent 
side chains which interact with each other, and associated waters.

1) How do I select ACs
2) How do I constrain water occupancies so that their Q + that of 
coupled protein atomes does not  exceed 1.  If I match the AC flags 
for the waters and side chains will this take care of it.

e.g. if residues 2 and 21 have coupled ACs and waters 101 and 102 
move in when residue 21 is in one of its ACs how would I define below?

refinement {
   refine {
     occupancies {

       constrained_group {
         selection = chain A and resseq 2
         selection = chain A and resseq 21
         selection = chain W and resseq 101
         selection = chain W and resseq 102

Thanks !!!


Mark Mayer Ph.D.
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