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
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fegg7502
the heating rate in molecular dynamics
Last edited by fegg7502 on Thu Mar 11, 2010 9:46 am, edited 1 time in total.
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the heating rate in molecular dynamics
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
Last edited by admin on Thu Mar 11, 2010 4:21 pm, edited 1 time in total.