Hi Ananya,
When you create the potentials for a given tag (e.g., 6D3) and intra/inter
classification via:
pot = create_RDCPot("%s_%s"%(medium,expt), file, media[medium])
you give it a name with the first argument ("%s_%s"%(medium,expt)). The name
given is the same, regardless of intra/inter classification: '6D3_pcs'. First,
you add the inter pot to pcs (pcs.append(pot)). But when you want to add the
intra, it complains that pcs already has a potential named '6D3_pcs'.
To fix the above, you need to give the intra and inter sets different names
(e.g., '6D3_pcs_intra' and '6D3_pcs_inter', respectively).
With the caveat that I only see part of your script, I have a more general
comment. I'd tackle a problem like yours in the following way. First, determine
the tensor (and metal position, if unknown) with intra PCSs. Then, calculate
the complex by fixing the metal position and all tensor parameters from the
previous step, and enforcing the inter PCSs.
In your code fragment, you are only fixing Da and Rh for the dyn instance
(m.setFreedom("fixDa,fixRh")). This means that the orientation of the tensor
will be allowed to move. Also, the minc instance allows all tensor parameters
to move. If you want to fix all tensor parameters, you'd do
m.setFreedom("fixDa, fixRh, fixAxis").
Best,
Guillermo
########################################################################
To unsubscribe from the XPLOR-NIH list, click the following link:
http://list.nih.gov/cgi-bin/wa.exe?SUBED1=XPLOR-NIH&A=1
