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Hello Yi-- > > > > I am working on determine the orientation and interface of two > ??-helices with PRE data from multiple MTSL spin labels. We generate > several MTSL-labeled cysteine residues and calculate structure with > standard simulated annealing protocol (anneal.py). The restrains used > are NOEs (residues mutated not included), PRE distances, h-bonds and > dihedral angles. > > > > Since our protein only contain two ??-helices, I think it is very > important to exclude the energy contribution from different MTSL > groups. What should I do? You mean that you wish to exclude interactions between the different MTSL groups. Right? > > While searching the previous posts, I noticed that there is a > 'setconstraints' command and protocols such as > 'saWithPreAll-3conf.py'. But I can not find them in the Xplor > package(2.21). Where can I find the detail explanation and examples? > Please see eginput/pre/newRefine.py in a newer release of Xplor-NIH (the current version is 2.26). This example shows how you use the old XPLOR constraints interaction statement to selectively exclude nonbonded interactions. Please let me know if you need further guidance. best regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.10 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.9 <http://mailcrypt.sourceforge.net/> iEYEARECAAYFAkyA9LoACgkQPK2zrJwS/lYK1ACeIvdQn7j+B0lVkle09mP4EPsC rBoAmgLWDtWDZRhlhhx41wdZ2pfLvNGx =Y7tM -----END PGP SIGNATURE-----
