AMBER Archive (2003)

Subject: Re: Temperature control

From: David A. Case (case_at_scripps.edu)
Date: Wed Jul 09 2003 - 15:53:10 CDT

On Wed, Jul 09, 2003, Andrei Leitão wrote:
>
> Unfortunately, my procedure failed completely, the system
> heated 200K in only 15ps (this is the same result that I
> got before without any specific temperature control).
>
> The last step (MD):
> ...
> temp0 = 300.0, tempi = 100.0,
> ig = 71277, heat = 0.0,
> ntt = 1,
> vlimit = 20.0,
>
> &end
> &ewald
> &end
> &wt
> type='TEMP0', istep1=0, istep2=10000,
> value1=100.0, value2=150.0,
> &end

..

Carlos had some good ideas, but I suspect that the real problem is more
trivial: section TWO (the &wt namelist) is only read if nmropt>1, and you
still have the default value of 0.

Try setting nmropt=1 (even though you don't have any "NMR" restraints)
and see if that helps.

This is a semi-bug: sander should probably read section TWO stuff under all
circumstances....

..good luck...dac 

-- 

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