From: Massimiliano Porrini (M.Porrini_at_ed.ac.uk)
Date: Tue Jun 21 2011 - 07:41:00 CDT
I would like to implement the following simulated annealing
WHILE i <= 1000
- heating from 0K up to 800K
- dynamics at 800K
- cooling from 800 K to 0 K
- minimization and storing of the structure
So that at the end of the simulation I get 1000 minimized structures.
Obviously I would like the final (minimized) structure of every cycle
to be the initial one
of the next cycle.
Is this possible with namd?
I tried to write a configuration file to achieve that, but in vain.
The file is enclosed in this email and the steps number of heating, dynamics,
cooling and minimizing are purely for testing.
Any help would be really appreciated.
-- Dr Massimiliano Porrini Institute for Condensed Matter and Complex Systems School of Physics & Astronomy The University of Edinburgh James Clerk Maxwell Building The King's Buildings Mayfield Road Edinburgh EH9 3JZ Tel +44-(0)131-650-5229 E-mails : M.Porrini_at_ed.ac.uk mozz76_at_gmail.com maxp_at_iesl.forth.gr
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