Hi, 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?
Thank you Jessica Gifford
