EGO Trajectory Output Files (.ego)

The EGO output file format is self-explanatory. Energies are given in units of kcal/mol, temperatures in Kelvin, and coordinates in Å. The energy is given as a total, and also in its components. An EGO file starts with two REMARK lines and the contents of the control file followed by the line `[BEGINCOORD]'. The next line contains the number of atoms, the integration step, the step of analysis output and the integration time step in fs), which are separated by white spaces. These data may be relevant for utility programs to analyze or convert the following atomic coordinates (x, y, z coordinates in Å). Following the list of atomic coordinates is an energy output for each integration step up to the next analysis step. Energy data is signaled by the line `[BEGINENERGY]' followed by a line with two numbers specifying the number of comment lines and the number of rows of one energy output statement. The second comment line informs about the meaning of the data in columns. Note that in EGO data in columns are separated by white space, that is, data rows are not given by any fixed row position ! An example listing (taken from Section 2.6) is shown below:

REMARK Outputfile of EGO_VIII on C-Version 
REMARK C by M. Eichinger, H. Grubmueller and H. Heller, 1988-1995

... contents of control file ...

[BEGINCOORD]
568  552001  1  1.000000
9.930929 9.504575 -4.091603
8.971659 8.787418 -5.255728
...
8.105743 8.477091 -6.756792
9.998736 9.040694 -7.383424
[BEGINENERGY]
2  15
[Clock]=seconds, [Temperature]=K, [Energies]=kcal/mol
IntStep Clock Temperature Total Kinetic Electrostatic VDW Bonded Angle ...
 552001 0.3676 269.27 -1505.217 423.7917 -2009.109 -402.8278 109.4822 ...
...