AMBER Archive (2004)

Subject: Re: AMBER: different cooling schedules for simulated annealing

From: David A. Case (case_at_scripps.edu)
Date: Wed Aug 11 2004 - 09:41:50 CDT

On Wed, Aug 11, 2004, Madalin Giambasu wrote:
>
> I wander if there is an elegant way to impose different cooling schedules
> (like
>
> Ti= Tinitial - (time step)**A
> where A = ln(Tinitial - Tfinal)/ln(nomber of steps)
> (for more examples see: http://fconyx.ncifcrf.gov/~lukeb/simanf1.html)
>
> using for example loops, definition of variables,etc. ( programming tools
> like CHARMM can do).
>

Properly written, Fortran 90 can be an elegant language. The pattern of
temperature control is coded in subroutine modwt(), file modwt.f. It doesn't
look like it would be very hard to modify its behavior.

...dac
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