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
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
-- http://mail.python.org/mailman/listinfo/python-list