<DIV>> My question is what these numbers mean and which of these <BR>> columns are used<BR>> by g_energy program to calculate the average values (say average<BR>> pressure)??<BR>> <BR>> Even if nstenergy = 250 and edr file has energies written after <BR>> every 0.5<BR>> ps (250 steps), still g_energy calculates average pressure based on<BR>> pressure values writen after each MD step i.e. 0.002 ps. why is <BR>> this so??<BR></DIV>
<DIV>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.</DIV>
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<DIV>Mark</DIV>