AMBER Archive (2009)

Subject: [AMBER] density and volume in NVT ensamble

From: oguz gurbulak (gurbulakoguz_at_gmail.com)
Date: Mon Feb 16 2009 - 07:58:13 CST

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.


density.jpeg
volume.jpeg

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