Sorry, the average of binary simulation was this (I copied ASCII values
twice!)
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
------------------------------------------------------------------------------
--
=======================================
Lorenzo Gontrani
Research associate of EDXD group
University of Rome "La Sapienza"
GSM +39 338 7615798
WORK +39 06 49693273
Email l DOT gontrani AT caspur DOT it
Webpage: http://webcaminiti/gontrani.html
=======================================
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Received on Wed Jun 01 2011 - 03:00:03 PDT
