[Pw_forum] how long the BOMD should be simulated using pw.x?

[Shaofeng Wang]

Dear all,

I am confused how long the BOMD should be simulated using pw.x? My system is 
very simple which inculde one arsenate ion and 26 water molecules.  It seems 
that the system has reached equilibrium during 200 fs of simulation. Is 
there some criteria?

Any help is appreciated.

Regards,

Shaofeng



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Shaofeng Wang, Ph.D
Environmental Molecular Science Group
Institute of Applied Ecology, Chinese Academy of Sciences
Shenyang, 110016, China
wangshaofeng at iae.ac.cn
www.iae.cas.cn