Hello Jakob-- > > I would like to use xplor-NIH, if possible, to calculate a structure > for a supramolecular complex using constraints from both NMR and > cryo-EM.
Very good! > > Cryo-EM provides density constraints for all points in space. Is > this possible with xplor-NIH? Can I find a template script for this? > What kind of format would be required for the density file? We have a potential term which should be appropriate for this use: probDistPot, which is probably best set up using probDistPotTools. The only example of its use currently distributed is in python/tests/probDistTest.py in the Xplor-NIH distribution. This term takes an AtomDensity object (http://nmr.cit.nih.gov/xplor-nih/doc/current/python/ref/atomDensity.html) which should be able to read in CCP4-formatted maps. Now, we have never used the term for this exact purpose, so there may be bugs. Moreover, this functionality is not particularly well organized or documented. In short, this will likely require a bit of work, which I would gladly provide. best regards-- Charles -------------- next part -------------- -- Charles Schwieters email: Charles at Schwieters.org www: http://schwieters.org/cds phone: (301) 402-4914 PGP key: http://schwieters.org/cds/pgp.txt -------------- next part -------------- A non-text attachment was scrubbed... Name: not available Type: application/pgp-signature Size: 198 bytes Desc: not available Url : http://dcb.cit.nih.gov/pipermail/xplor-nih/attachments/20130103/27880802/attachment.bin
