Extract value and average

Francesco Pietra francesco.pietra at accademialucchese.it
Mon Jun 8 18:13:50 CEST 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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