> &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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Received on Fri Jul 25 2003 - 16:53:01 PDT
