[gmx-users] gen_vel during gradual NVT equilibration

[Justin A. Lemkul]

bipin singh wrote:
> 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.

Simulated annealing does this for you, as long as you want linear heating.

> 2)Whether the 20ps time is appropriate for this purpose.

That's for you to decide, based on what your results indicate.

-Justin

> 
> -- 
> /
> ---------------------------------
> Thanks and regards
> /Bipin Singh/
> /
> /
> /
> 

-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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