MacroModel Reference Manual - ISP

Appendix F: Format of .grd FilesStarting with line (7 + Natoms), the energetic data corresponding to the grid points are given,one energy value per line, in (F12.6) format. The energies are ordered so that the index correspondingto the first angle moves fastest, then the index corresponding to the second angle,then the third (if there is a third angle). So, for a two-dimensional data set with the energies inan array called E, the sequence of the energies would be E(1,1), E(2,1), ..., E(Ninc1,1), E(1,2),E(2,2), ..., E(Ninc1,2), ..., ..., E(1,Ninc2), E(2,Ninc2), ..., E(Ninc1,Ninc2). Thus, there are atotal of Ninc1* Ninc2 energy values.226MacroModel 9.7 Reference Manual