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

Warren Gallin wgallin at ualberta.ca
Thu Mar 18 20:15:31 CET 2010

Can someone tell me what the Dmax value is that is output to the  
terminal during energy minimization?

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.


Warren Gallin

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