[gmx-users] Increasing machine precision

abdullah ahmed abdullah_renk_ahmed at hotmail.com
Tue Feb 8 10:00:42 CET 2011


Is there a way to continue minimizing after reaching machine precision? Emtol and the number of iterations are sufficient to continue.
I am assuming that reaching machine precision means that the gradient of change from one iteration to another has become so small that further minimization will not improve the structure. Is this correct? If so is it possible to change the cut-off point for this gradient? 

Thank you in advance, have a nice day,
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