[phenixbb] grouped occupancy definitions
Dr. Mark Mayer
mayerm at mail.nih.gov
Thu Oct 15 12:27:09 PDT 2009
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?
selection = chain A and resseq 2
selection = chain A and resseq 21
selection = chain W and resseq 101
selection = chain W and resseq 102
Mark Mayer Ph.D.
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