[gmx-users] What is Dmax, and are .tpr files transferrable between operating systems

[Justin A. Lemkul]

Warren Gallin wrote:
> Can someone tell me what the Dmax value is that is output to the 
> terminal during energy minimization?

Dmax is the largest step size taken.

> 
> Example output:
> 
> Step= 2164, Dmax= 6.2e-03 nm, Epot= -1.17364e+06 Fmax= 8.49209e+02, 
> atom= 56
> Step= 2165, Dmax= 7.5e-03 nm, Epot= -1.17365e+06 Fmax= 1.05171e+04, 
> atom= 56
> Step= 2166, Dmax= 9.0e-03 nm, Epot= -1.17370e+06 Fmax= 3.16057e+03, 
> atom= 56
> Step= 2168, Dmax= 5.4e-03 nm, Epot= -1.17370e+06 Fmax= 5.04184e+03, 
> atom= 56
> Step= 2169, Dmax= 6.4e-03 nm, Epot= -1.17371e+06 Fmax= 4.79470e+03, 
> atom= 56
> Step= 2171, Dmax= 3.9e-03 nm, Epot= -1.17373e+06 Fmax= 1.10629e+03, 
> atom= 56
> 
> And second, are .tpr files platform independent, i.e. if I create a .tpr 
> file using MacOSX, can I simply copy it onto a system running Linux 
> invoke mdrun to run the simulation?  I'm using the same version (4.0.7) 
> on both platforms.
> 

Yes.

-Justin

> Thanks,
> 
> Warren Gallin

-- 
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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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