MacroModel Reference Manual - ISP

Chapter 4: Operation Codesarg2arg3arg4Write energyIf arg2 is nonzero, write out the energy.Write gradientIf arg3 is nonzero, write out the gradient.Write HessianIf arg4 is nonzero, write out the Hessian.The filename used is filename.jwr, where filename is the prefix of the input filename. The fileis opened with FORM=UNFORMATTED, but is sequential. All variables are written in doubleprecision. Thus, if all four args are nonzero, and if there are N atoms in the part of the systembeing simulated (the whole system, unless SUBS is used with FXAT and all atoms are notcovered by these commands), the .jwr file will contain 3N coordinates, in sequence x(1), y(1),z(1), x(2), ..., z(N), followed by one double precision value for the energy, followed by 3Ngradient components, followed by (3N) 2 Hessian elements, in order x(1)x(1), y(1)x(1),z(1)x(1), x(2)x(1), ..., y(N)z(N), z(N)z(N).JRED — Journal REaDarg1arg2arg3arg4arg5Read coordinatesIf arg1 is nonzero, read the coordinates.Read energyIf arg2 is nonzero, read the energy.Read gradientIf arg3 is nonzero, read the gradient.Read HessianIf arg4 is nonzero, read the Hessian.Print values readIf arg5 is nonzero, whatever is read will be printed to the .log file. However, onlythe coordinates are used by subsequent computations in the program; the energy,gradient, and Hessian are simply read and printed, if requested.MacroModel 9.7 Reference Manual 151