MacroModel Reference Manual - ISP

Appendix D: Force-Field File FormatTable D.1. Force field file line formats.I Format Description-1 I2,4X,A3,4X,I2,4X,F11.5 Energy equation switches-2 I2,2X,3(A2,1X,A1,1X),A2,3X,3(F9.4,2X),4(2(A2),1X) Normal interactions-2 I2,2X,4(A2,2X),4X,3(F9.4,2X) Special substructure interactions-3 I2,2X,75A1 Special substructure linearnotation format-4 I2,10F9.4,5(1X,A1),1X,I3,1X,A1,A30 Special substructure atomiccharges-5 I2,2X,A2,2X,29(A2,1X) Atom equivalencing specifications-6 2X,A2,2X,6(F9.4,2X),2A2,1X,A2 VDW interactions and singleatom chargesI=-2 has different meanings depending on whether the lines in question occur in the MainParameter Section or the Substructure Section of the force field. To the end of these formats isappended,2X,5(1X,A1),1X,I3,1X,A1,A30.This addition allows reading of alternate and selection information relating to the quality andorigin of the parameters.Values of I greater than or equal to zero or containing character data specify the nature, ratherthan the format, of the data to be read, the format having already been specified by a precedingline with I