From: faride badalkhani (farideh.khamseh_at_gmail.com)
Date: Wed Apr 06 2016 - 11:24:30 CDT
I need to pick your brain about annealing procedure because it is my first
time I want to run an annealing simulation. I need to use heating steps of
50K, from 300K to 700K and then same cooling procedure from 700K down to
300K with 50K steps. Now I have some questions:
1) I do not know how many steps should I consider for each temperature.
2) Is it necessary to perform a NPT MD simulation after each energy
minimization at each temperature? If yes how should I apply it in the
3) which one is more reasonable? performing annealing procedure just for my
structure in vacuum or for molecule+water box system?
4) could you give me a template of simulated annealing configuration file?
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