AMBER Archive (2006)

Subject: AMBER: simulated annealing run--temp won't rise

From: Kenley Barrett (kenley.barrett_at_gmail.com)
Date: Thu Feb 02 2006 - 21:26:52 CST

Dear AMBER users,

I am trying to run a simple simulated annealing run, and for some reason the
temperature is rising to 300 degrees and staying there (rather than rising
to 1000 and then cooling the way I want it to). I have cut and pasted my
input file below, and I would be very grateful if someone could tell me what
mistake I am making.

Thank you in advance for your help.

Kenley

&cntrl

ntx=1,
irest=0,
ntave=5000,
ntwx=2000,
ntwv=1000,
ntwe=1000,
ntf=2,
ntb=1,
nstlim=100000,
dt=0.001,
ntt=1,
ntc=2

&end

&wt
type='TEMP0', istep1=0, istep2=10000, value1=0, value2=1000,
&end

&wt
type='TEMP0', istep1=10000, istep2=40000, value1=1000, value2=1000,
&end

&wt
type='TEMP0', istep1=40000, istep2=100000, value1=1000, value2=0,
&end

&wt
type='TAUTP', istep1=0, istep2=50000, value1=1.0, value2=1.0,
&end

&wt
type='TAUTP', istep1=50001, istep2=80000, value1=1.0, value2=0.5,
&end

&wt
type='TAUTP', istep1=80001, istep2=90000, value1=0.5, value2=0.2,
&end

&wt
type='TAUTP', istep1=90001, istep2=100000, value1=0.2, value2=0.05,
&end

&wt
type='END',
&end

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