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Frequency of Energy Printout

As ``Frequency of energy printout'' you specify after how many steps energy information is printed to the display and to the EGO-output files. Due to the approximation algorithm used for long range forces the electrostatic and van der Waals energy is not calculated explicitly in every integration step. Such integration steps are flaged with a negative integration step number. A negative value of -n for `Step of energy printout' selects every n-th integration step to be print outed. A positive value of n selects only the next integration step after the n-th positve integration step. Zero leads to no energy printout at all.

Helmut Heller