[gmx-users] potential energy

Mahboobeh Eslami mahboobeh.eslami at yahoo.com
Tue Jul 31 22:34:23 CEST 2018

Hi all GMX usersI did MD simulation under NPT ensembel. I evaluated potential energy during energy minimization, equilibration, and productionMD steps.  The plot of  potential energy indicates the nice, steady convergence of potentialenergy during energy minimization step. The first equilibration phase has been conductedunder an NVT ensemble. The temperature of the system quickly has been reachedthe target value (300 K) during this step. The potential energy has been alsoincreased quickly and then reached to steady state. Is the system in its minimum potential energy in this step? The potential energy has been almost constantduring the second equilibration phase and production MD. These steps performed under NPT ensemble. Did MD sinualtion perform appropriately? please guide me.Thanks a lot 

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