Date: Mon, 16 Feb 2009 15:58:13 +0200
Dear All,
I run a md in NVT ensamble. And I wanted to see the graphs of density and
volume with using xmgrace. I realized that both density and volume increase
at the end of the md. I didn't find what the problem is about my operation.
Could you help me to learn the reason ?
MD equilibration
&cntrl
imin=0, irest=0, nstlim=10000, dt=0.002, ntx=1,
ntc=2, ntf=2, ntpr=500, ntwx=500, ntwr=500, ntwe=500, ntwv=500,
cut=9.825, ntb=1, ntp=0, ntr=0, ntt=1,tautp=2.0, vlimit=5,
tempi=0.0, temp0=273.0,
/
Thank you very much for your attention.
Kind regards.
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(image/jpeg attachment: density.jpeg)
(image/jpeg attachment: volume.jpeg)
