AMBER Archive (2003)

Subject: Re: AMBER: TEMP is not reaching 300K

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• In reply to: sd233_at_georgetown.edu: "AMBER: TEMP is not reaching 300K"
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> &wt type='TEMP0', istep1=0, istep2=6000,
> value1=0.0, value2=300.0, &end
> &wt type='TEMP0', istep1=6001, istep2=10000,
> value1=300.0, value2=300.0, &end
> &wt type='END' &end
>
>

I think the problem is in this weight change section.
If you want to reach 300K in 6 ps, simply set
tautp=0.6, and then change it to 2.0 with:
&wt type='TAUTP', istep1=6001, istep2=0, value1=2.0,
&end

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• Next message: Narang Manpreet Kaur : "AMBER: Dynamics and Simulated Annealing"
• Previous message: David A. Case: "Re: AMBER: strange problem with a small system"
• In reply to: sd233_at_georgetown.edu: "AMBER: TEMP is not reaching 300K"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ]