[gmx-users] Re: equilibrium stage runs for too long
evenstar32 at gmail.com
Thu Aug 23 20:37:26 CEST 2012
Thank you so much for your reply!
what could be the fundamental things that went wrong? for example, is it the
problem of the parameters I used in my mdp file or the problem in the system
The way I built my system is that, firstly I created three boxes containing
water, lipid and decane respectively using random insertion, and I performed
EM,NVT and NPT on each box. After this, I built a new box and placed the
three boxes in it one by one, and finally EM was performed on this big box.
The result from EM was:
Steepest Descents converged to Fmax < 1000 in 168 steps
Potential Energy = -4.7134688e+05
Maximum force = 8.5041827e+02 on atom 634
Norm of force = 4.4439018e+01
Does that show any clue?
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