MacroModel Reference Manual - ISP

Chapter 4: Operation Codesarg1-4Atom numbers within ringFour contiguous atoms within a ring. The closure bond is the one between arg2 andarg3.arg5 Minimum allowable ring closure distance (Å) (default: 0)arg6arg7arg8Maximum allowable ring closure distance (Å)The default is essentially infinite, so that ring-closure distance never precludes minimizationon a structure produced by Monte Carlo variations.Minimum allowable closure angle (˚)Default = 0.0Maximum allowable closure angle (˚)The default is 180˚, so that ring-closure angle never precludes minimization on astructure produced by Monte Carlo variations.DISC — DIStance CheckThis command causes the distance between atoms given in arg1 and arg2 to be monitored andstructures which have such distances outside the allowable range to be eliminated from theoutput file. Used only with MULT, MCSM, and MCMM.arg1-2arg4Atom numbers defining distanceControl0 Check distance before minimization.1 Check distance after minimization.arg5arg6Minimum allowable distance (Å)Maximum allowable distance (Å)TORC — TORsional CheckThis command causes the absolute value of the torsion angle defined by arg1-4 to be monitoredand structures which have such torsions outside the allowable range to be eliminated from theoutput file. Used only with MULT, MCSM, and MCMM. The test is applied after minimization ineach case, and acts as a filter, particularly during conformational searches.MacroModel 9.7 Reference Manual 115