Good day, I am trying to refine a structure of ubiquitin using some very large RDCs (several > 100 Hz). During refinement, the rdc energy becomes very large, and final structures are yielding 10 out of 40 rdcs violated. Looking at the list, all violated residues have observed RDC greater than 100 and a calculated RDC of exactly 100, so it looks like you have a maximum value limit in place. All other RDCs are modeled quite well.
Is there indeed an upper limit restriction on RDC_calc, and is there a way that I can increase it? I haven't spotted an appropriate keyword in the examples and docs yet. Thanks, Josh Joshua M Ward Post Doctoral Research Associate Wetherill Laboratory of Chemistry, Room 352 Department of Chemistry Purdue University 560 Oval Drive Box 207 West Lafayette IN 47907-2084 USA phone: (765) 496-3324
