Syntax

ENERgy { <energy-statement> } END

is invoked from the main level of X-PLOR. The energy calculation is carried out as soon as the END statement is given.

<energy-statement>:==

ACCUmulate=ENERgy|PRINt|RESEt

specifies options for computing energy statistics. If ENERgy is specified, it computes, prints, and accumulates the energy. If RESEt is selected, the internal energy accumulator is reset without performing an energy calculation. If PRINt is selected, the average and rms values of the partial energy terms will be printed without an energy calculation ( default: ENERgy).