********> bugfix.55 Author: Bill Ross Date: 11/9/95 Programs: Anal Severity: Slight Problem: Dihedral energies can be sometimes very slightly negative when in fact they should be 0. E.g. from an HP: -1.494231099963272E-09 -1.915995362367084E-09 -9.964292446706935E-10 -1.059775878164970E-09 -1.611578703819560E-09 Thus if one sets the criterion for printing dihedral energies, EMAX(3), to 0 in hopes of seeing a listing of all dihedrals, some will be missing. Affects: ENERGY option. Cause: Possibly machine arithmetic. Fix: Make the following change to anala.f ------------------------------------------------------------------------- *** OLD anala.f --- NEW anala.f *************** *** 2040,2045 IF(IATG.GT.LATG) IJG = INMAT(IATG)+LATG IF(IATG.LE.LATG) IJG = INMAT(LATG)+IATG ETMAT(IJG) = ETMAT(IJG)+E IF(E.LT.EPMAX) GO TO 100 APC = AP*CONVV PHS = PHASE(IC)*CONVV --- 2040,2046 ----- IF(IATG.GT.LATG) IJG = INMAT(IATG)+LATG IF(IATG.LE.LATG) IJG = INMAT(LATG)+IATG ETMAT(IJG) = ETMAT(IJG)+E + if (e.lt.0.0d0) e = 0.0d0 IF(E.LT.EPMAX) GO TO 100 APC = AP*CONVV PHS = PHASE(IC)*CONVV ------------------------------------------------------------------------- Temporary workarounds: Setting EMAX(3) to be slightly negative (-0.1) is recommended if one wants to print all dihedrals. --