MacroModel Reference Manual - ISP

Chapter 4: Operation Codes100 Set negative areas to zero in LCPO surface calculation101 GV, MD or MC monitor of PE avg, sd, skew and kurtosis102 GV, timings, MD and MINI103 Turn off adaptive mechanism for number of Monte Carlo degrees of freedom duringMCSD, MCLO, IMPS104 After MD “Abort,” continue with remainder of .com file105 Do not do LCPO Buried Atom Elimination (BAE)106 GV, SHAKE107 Do not do neighbor-list reduction (NLR) on LCPO overlap array108 GV, write LCPO ELST 3 results to filename.lcp as well as .mmo. IfDEBG 91 is ineffect, still write the file, which includes the numerical atomic surfaces, but withLCPO sums set to 0.111 GV, general dynamics & MC112 GV, write every 200th non-matching IMPS structure to output structure file121 GV, BDCO pairlist generation126 GV, BDCO total charge product127 GV, BDCO pairwise charge product assignment128 GV, more BDCO pairwise charge product assignment129 GV, force field substructure explicit partial charge processing130 GV, CHGF input structure file explicit partial charge to delocalized formal charge +bond charge increment decomposition131 GV, details of lone-pair requirements for current ffld, mol141 GV, structures accepted, etc., MC csearch150 During dihedral driving start each incremental minimization from the initial structureas read from the filename.mae file152 GV, interaction array changes from nonbonded update, MINIMacroModel 9.7 Reference Manual 145