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Hello Jessica-- > I am attempting to calculate a complex structure using a very similar > starting model, RDCs, intermolecular NOEs and two-step low temperature > simulated annealing. Can I adjust the force constants in the script, > particularly those for van der waals repulsions and dihedral restraints to > decrease the number of van der waals and dihedral angle violations. If > so, to what values or types of values should I adjust them to? What are > things I should consider when I think about this? Also what is the > advantage of ramping a force constant instead of leaving it static at the > final value? > I'm not certain which script you're speaking of- perhaps you could try to work from eginput/gb1_rdc/refine.py. Force constants are ramped in this script. I would first try it unaltered before changing things around. hope this helps-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.9 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8+ <http://mailcrypt.sourceforge.net/> iEYEARECAAYFAkoJ5VwACgkQPK2zrJwS/lakOwCbBD1m951PpBKau/rulI5NfxGU tTsAnjWYIT4Bd+u4cpexRB+1v73fNRfZ =xlDZ -----END PGP SIGNATURE-----
