[gmx-users] Re: System equilibrium problems

maggin maggin.chen at gmail.com
Fri Jun 14 15:56:00 CEST 2013

Hi, Parker,

gromos53a6 force field,  rvdw=1,  if it right ? please check. 

Your ref_p = 1.0, So, Pressure average of 1.9 is come from which step? NVT,
NPT, md ?

Actually, we use:  g_energy -f npt.edr -o pressure.xvg 
to see if NPT has reached equilibrium. 

g_energy -f nvt.edr
to see if NVT has reached equilibrium.


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