> My question is what these numbers mean and which of these > columns are used > by g_energy program to calculate the average values (say average > pressure)?? > > Even if nstenergy = 250 and edr file has energies written after > every 0.5 > ps (250 steps), still g_energy calculates average pressure based on > pressure values writen after each MD step i.e. 0.002 ps. why is > this so??
There's an appendix in the manual which discusses these kinds of issues. Please have a read of it and see if that enlightens you. Mark
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