[gmx-users] gen_vel during gradual NVT equilibration

[Erik Marklund]

Why don't you try simulated anealing instead? The you get a continous 
increase of the temprature over time.

Erik

bipin singh skrev 2011-02-09 12.27:
> Hi,
>
> I want to run NVT equilibration for a protein molecule and want to 
> increase temperature gradually i.e.
> from 0 to 300 K over a 20 ps, but i have some doubts regarding this:
>
> 1)Whether I should read velocities from previous steps of NVT during 
> gradual heating or every time i have to generate velocities for the 
> new temperature.
> 2)Whether the 20ps time is appropriate for this purpose.
>
> -- 
> /
> ---------------------------------
> Thanks and regards
> /Bipin Singh/
> /
> /
> /
>


-- 
-----------------------------------------------
Erik Marklund, PhD student
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,    75124 Uppsala, Sweden
phone:    +46 18 471 4537        fax: +46 18 511 755
erikm at xray.bmc.uu.se    http://folding.bmc.uu.se/

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