AMBER Archive (2004)

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

From: Madalin Giambasu (giambasu_at_biochim.ro)
Date: Wed Aug 11 2004 - 11:23:08 CDT

I was reffering mainly about something to be written in the input script.

Do I have to understand that the only way impose different cooling
schedules is to modify the source?

thanks

-------------------------------------------------------
Madalin G. Giambasu
Junior Research Assistant
Institute of Biochemistry of Romanian Academy of Science
Splaiul Independentei 296, 060031, Bucharest 17, Romania
Phone: (+4)021.223.90.69; FAX: (+4)021.223.90.68

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On Wed, 11 Aug 2004, David A. Case wrote:

> 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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