next up previous contents
Next: Other Utilities Up: Getting Started - Computing Previous: Example Output Trajectory File

Data Analysis

From the structure of the EGO files (see above), it should be fairly clear how to write simple programs which can extract trajectory or energy information from the EGO files and/or convert it into other formats. At present, the EGO distribution contains several programs for basic format conversion. These are C programs or simple Unix shell scripts. The C program ego2crd is a utility program which converts EGO-output files into an X-PLOR/Quanta-compatible (FORTRAN UNFORMATTED) trajectory DCD or crd[*] file, and the trajectory energy information into an ASCII format `.eny' file. The source code of this utility is placed in $(HOME)/ego/utils/ego2crd.c and can easily be adapted to other output formats.


Helmut Heller