Extract value and average
Francesco Pietra
francesco.pietra at accademialucchese.it
Mon Jun 8 12:13:50 EDT 2009
I come 'naked', which is unusual and unfair. However, I find it
difficult to give a correct start. The files consist, among other
things, of a huge number of blocks of the type
NSTEP = 1000 TIME(PS) = 152.000 TEMP(K) = 298.54 PRESS = 89.4
Etot = -134965.2123 EKtot = 41282.1781 EPtot = -176247.3905
BOND = 1771.7644 ANGLE = 6893.3003 DIHED = 4660.1650
1-4 NB = 1931.6071 1-4 EEL = 7799.8343 VDWAALS = 19047.1551
EELEC = -218354.9960 EHBOND = 0.0000 RESTRAINT = 3.7793
EAMBER (non-restraint) = -176251.1698
EKCMT = 16048.2253 VIRIAL = 14755.8154 VOLUME = 669299.5681
Density = 0.9896
Ewald error estimate: 0.8252E-05
(in attachment what surely is a correct reproduction of columns)
I would like to extract values corresponding to variable DIHED (here
4660.1650) and getting also the mean value from all DIHED.
Thanks for giving a possible attack
francesco pietra
-------------- next part --------------
NSTEP = 1000 TIME(PS) = 152.000 TEMP(K) = 298.54 PRESS = 89.4
Etot = -134965.2123 EKtot = 41282.1781 EPtot = -176247.3905
BOND = 1771.7644 ANGLE = 6893.3003 DIHED = 4660.1650
1-4 NB = 1931.6071 1-4 EEL = 7799.8343 VDWAALS = 19047.1551
EELEC = -218354.9960 EHBOND = 0.0000 RESTRAINT = 3.7793
EAMBER (non-restraint) = -176251.1698
EKCMT = 16048.2253 VIRIAL = 14755.8154 VOLUME = 669299.5681
Density = 0.9896
Ewald error estimate: 0.8252E-05
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