Hi all! I have been trying but I cannot find the way to modify the time step for the simulated annealing. Is it controlled by the "stepsize" parameter? How do I define it in the python script?
On a remote subject, I wonder if there is a guidance on how to systematically optimize the force constants used for different types of restraints (noe, dihedrals, hbonds, pcs, rdc, etc.). Any comment is highly appreciated. Thank you very much! Best regards, Yuan Yang Department of Biochemistry & Biophysics Texas A&M University
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