Hi, Charles!
1) use a single atom to represent the lanthanide in all data sets.
I guess you mean the pseudo-Atom that is created for that purpose?Would that look something like `pcsPotN.oTensor = pcsPot0.oTensor` for all pcsPots?
2) Do the calcXTensor procedure separately, as you are doing now, but then restrain the positions to be the same during the remainder of the calculation. This may be better, since there is no reason the alignment tensors will be the same.
As of now, all PCS sets are based on the same (in-silico) Terbium atom. So that should already do the trick?
I'm not certain what you mean by this. The Das seem to be the same to me, and the one value of Rh I spot-checked was consistent.
You are right, it was a misconception on my behalf. Sorry for the inconvenience.
This indicates a problem with the IVM setup. I *might* be able to figure out the problem if you send the complete script.
I created and attached an archive, with which I can reproduce the behaviour. It also includes some needed modifications. Hopefully there is no problem running this, otherwise I could try sending it differently.
Again, thanks a lot for your support! Till ######################################################################## To unsubscribe from the XPLOR-NIH list, click the following link: http://list.nih.gov/cgi-bin/wa.exe?SUBED1=XPLOR-NIH&A=1
<<attachment: multipcs.zip>>
