! Change these parameters to alter the size of system that can be simulated ! by the (statically allocated) potential routines. ! Suggested values work well together. ! npmax = maximum # of atoms (1000 or 7000 or 12500) ! nlmax = maximum # pairs in REBO neighbor list (10000 or 75000 or 150000) integer nlmax, npmax, nvmax parameter (npmax = 7000) parameter (nlmax = 75000) parameter (nvmax = 100000) ! mxbcpa = maximum number of bond charges per atom. Allows for ! 4 covalent bonds per atom, plus a couple of extras for ! conjugation integer mxbcpa parameter (mxbcpa = 6) ! nbcmax = maximum number of bond charges. Should be no more than ! 4 covalent bonds per atom, plus some nonbonded. integer nbcmax parameter (nbcmax = npmax * mxbcpa) ! ndim = number of spatial dimensions integer ndim parameter (ndim = 3) ! potentials integer irebo parameter (irebo = 1) ! ntypes = maximum # of different LJ atom types integer ntypes parameter (ntypes = 9) ! atom types integer iargon, icarb, ifluor, igerm, ihel, ihyd, ioxy, isili, & & ixenon parameter (ihyd = 1) parameter (ihel = 2) parameter (isili = 3) parameter (igerm = 4) parameter (iargon = 5) parameter (icarb = 6) parameter (ixenon = 7) parameter (ioxy = 8) parameter (ifluor = 9) ! angular potential types integer ibop, isplin parameter (isplin = 1) parameter (ibop = 2) ! bond charge types integer ipi, isigma parameter (isigma = 1) parameter (ipi = 2) ! maxc1p = maximum number of parameters in the singleton custom ! parameter vector integer maxc1p parameter (maxc1p = 10) ! maxc1t = maximum number of singleton custom parameters. ! in principle it could by ntypes, but in practice it would only be ! 5 for CHNOF integer maxc1t parameter (maxc1t = 5) ! maxc2p = maximum number of parameters in the pairwise custom parameter ! vector integer maxc2p parameter (maxc2p = 13) ! maxc2t = maximum number of pairwise custom parameters. ! in principle it could be ntypes * (ntypes - 1) / 2, but in practice ! it would only reach 20 for CHNOF integer maxc2t parameter (maxc2t = 20) ! maxc3p = maximum number of parameters in the 3-body custom parameter ! vector integer maxc3p parameter (maxc3p = 4) ! maxc3t = maximum number of 3-body custom parameters. ! in principle it could be ntypes ** 3, but in practice it would only ! reach 125 for CHNOF integer maxc3t parameter (maxc3t = 125)