Dear Charles, I have two non-related questions:
1. Is there a way to write the energies in the PDB file at the intermediate stages? PDBTool.write() seems to produce the coordinate files only. 2. Could you please clarify the "constraints interaction" (http://nmr.cit.nih.gov/xplor-nih/xplorMan/node135.html) construction? It seems that in each "constraints" statement every atom can be selected just once, e.g. the construction below will maintain the weights of 1, despite the second "interaction" statement. When do these constraints get reset? Is it possible to echo the current interactions and the weights? constraints interaction (segid A) (segid A) weights * 1 end interaction (segid A) (segid A) weights * 0 end end Does this selection algebra also apply to the IVM objects in Python interface, e.g. which residues will remain fixed upon the following statement? dynamics.fix('segid A') dynamics.fix('segid A and resi 1:10') Thank you in advance. Vitaly _______________________________________________ Xplor-nih mailing list Xplor-nih@nmr.cit.nih.gov http://dcb.cit.nih.gov/mailman/listinfo/xplor-nih
