On Wed, Jun 01, 2011, Lorenzo Gontrani wrote:
> But what about the energy data summarized in the pmemd output file?
> After some cycles, the reported energy data begin to accumulate
> differences.
> The final averages are these:
>
> ASCII:
> A V E R A G E S O V E R 8000 S T E P S
>
>
> NSTEP = 800000 TIME(PS) = 123410.000 TEMP(K) = 500.07 PRESS = 0.0
> Etot = 8094.2782 EKtot = 5121.6841 EPtot = 2972.5941
> BOND = 1914.4745 ANGLE = 2356.1170 DIHED = 682.1608
> 1-4 NB = 167.6396 1-4 EEL = 707.7357 VDWAALS = 2310.7221
> EELEC = -544.8114 EHBOND = 0.0000 RESTRAINT = 0.0000
> Ewald error estimate: 0.1476E-02
>
> BINARY:
> A V E R A G E S O V E R 8000 S T E P S
>
>
> NSTEP = 800000 TIME(PS) = 123410.000 TEMP(K) = 500.07 PRESS = 0.0
> Etot = 8094.2782 EKtot = 5121.6841 EPtot = 2972.5941
> BOND = 1914.4745 ANGLE = 2356.1170 DIHED = 682.1608
> 1-4 NB = 167.6396 1-4 EEL = 707.7357 VDWAALS = -2310.7221
> EELEC = -544.8114 EHBOND = 0.0000 RESTRAINT = 0.0000
> Ewald error estimate: 0.1476E-02
>
>
> How can you explain this result? What could be the influence on the
> conformations dumped in the trajectory?
Can you help me out here? I don't see any difference. Maybe you could point
specifically to values that are of concern. (I'm probably just missing
something...?)
....dac
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Received on Wed Jun 01 2011 - 05:00:03 PDT
