Hello I am new to Xplor-NIH and have done cartesian coordinate refinements using gromacs before.
I have been through the relevant code and tutorials. The striking difference I have seen is that Xplor requires initial Da and Rh values to be provided. This makes sense when we are annealing from a completely unfolded chain but when refining from a good start point [structurally], and letting Da and Rh float [change], would it make a difference if we provide or not provide these initial estimates? And is there an easy way to compute Da and Rh values within xplor framework, given ensemble, RDC data without creating RDCpot ? [ for the initial estimate]. I could write a script in python which does the computation but if it could be done within xplor, it would be more convenient. Thanks Santhosh -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://dcb.cit.nih.gov/pipermail/xplor-nih/attachments/20130430/4dbacf2f/attachment.html>
