c c c ################################################### c ## COPYRIGHT (C) 1992 by Jay William Ponder ## c ## All Rights Reserved ## c ################################################### c c ############################################################## c ## ## c ## paths.i -- parameters for Elber reaction path method ## c ## ## c ############################################################## c c c p0 reactant Cartesian coordinates as variables c p1 product Cartesian coordinates as variables c pmid midpoint between the reactant and product c pvect vector connecting the reactant and product c pstep step per cycle along reactant-product vector c pzet current projection on reactant-product vector c pnorm length of the reactant-product vector c acoeff transformation matrix 'A' from Elber paper c gc gradients of the path constraints c c real*8 p0,p1,pmid real*8 pvect,pstep real*8 pzet,pnorm real*8 acoeff,gc common /paths/ p0(maxvar),p1(maxvar),pmid(maxvar),pvect(maxvar), & pstep(maxvar),pzet(maxvar),pnorm,acoeff(7,7), & gc(maxvar,7)