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the heating rate in molecular dynamics

Posted: Thu Mar 11, 2010 9:46 am
by fegg7502
when we perform the molecular dynamics from 300-900K,NSW =1000,POTIM = 1.2 fs,Then the heating rate is 0.5K/fs, I want to ask is the heating rate in simulation comparable with the experimental heating rate?
And how should we select the heating rate?

Thank you for your help

the heating rate in molecular dynamics

Posted: Thu Mar 11, 2010 4:21 pm
by admin
the heating rate is controlled by the parameters TEBEG,TEEND and NSW, to check whether this is comparable to experiment, please check the experimental data