MacroModel Reference Manual - ISP

Chapter 4: Operation Codes1 Use fast analytical approximations of surface areas and Born radii.2 Use numerical evaluations of both surface areas and Born radii.arg4Updating of interaction array.Non-default options are useful primarily for debugging.0 (Default.) Program uses internal criteria to decide whether to update the interactionarray.1 Update the full interaction list.2 Update nonbondeds only.DLST — Derivative LiSTingList derivatives for individual atoms to log file. Used for testing. Listed derivatives include firstand second derivatives (listings are long so use only on small molecules). When both numericaland analytical derivatives are listed, any discrepancies between analytical and numericalderivatives of more than 5% will be marked by a “*”.arg1Derivative selection1 Numerical and analytical first derivatives (default).2 Numerical and analytical second derivatives.3 Numerical and analytical first and second derivatives.4 Analytical (only) first derivatives.5 Analytical (only) first and second derivatives.arg2Atom number where derivative checking is to begin0 Start at atom 1 and give derivatives for entire system.>0 Start at atom arg2 and give derivatives for rest of system.