Hello XPLOR users,
What is the lowest temperature during Simulated Annealing (ie slowcool)
that will result in atoms (esp waters) relocating to the center of their
density?
With temps of 400K to 100K, how should the other parameters in slowcool,
such as the following, be modified:
evaluate ($start_temp=400) { Start temperature for simulated
annealing. *}
evaluate ($cool_rate=25) { Cooling rate: delta temp. per 50
steps. *}
evaluate ($mini_steps=60) { Number of steps for final conj. grad.
mini. *}
dynamics verlet
timestep=0.0005
nstep=50
Thank you for any advice. It is always appreciated!
--
Tristan J. Fiedler, M.Sc.
Graduate Program in Biochemistry & Molecular Biology
University of Miami Medical School
email: tfiedler at newssun.med.miami.edu
