I am running amber7 with a big system (180K atoms)
The frequency in writing data to the output (coordinate, etc) severely affect
the speed of the calculation
I have seen that, in general, the output frequency varies between 50 or 100, for
time steps of 1.5 fs.
I am thinking about writing data every 150 steps.
Any comments on this?
Thanks
Guille
Dr Guillermina Estiu
Chemistry Department
Pennsylvania State University
PA 16802
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Received on Mon Oct 06 2003 - 14:53:01 PDT
