[gmx-users] dt > = 0.002

[Justin A. Lemkul]

Chih-Ying Lin wrote:
> 
> 
> Hi
> I want to get the simulation results fater and want to set
> 
> the time step
> dt > =  0.002
> 
> 
> what is the upper limit of the time step dt ?
> 

Some textbook reading is probably in order here.  Also of interest are papers 
describing constraint algorithms.  Ultimately the timestep will be dependent 
upon energy conservation, choice of virtual sites, etc.  The manual will also 
provide some relevant information.

-Justin

> 
> Thank you
> Lin
> 
> 
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-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
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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