c c alternate topology definitions. c character*80 tititl character*4 tigraph(maxnatom),tlabres(maxnres),tisymbl(maxnatom) character*4 titree(maxnatom) c integer tnatom,tntypes,tnbonh,tmbona,tntheth,tmtheta integer tnphih,tmphia,tnhparm,tnparm,tnnb,tnres,tnbona,tntheta integer tnphia,tnumbnd,tnumang,tnptra,tnatyp,tnphb,tifpret,tnbper integer tngper,tndper,tmbper,tmgper,tmdper,tifbox,tnmxrs,tifcap c integer tiac(maxnatom),tnumex(maxnatom),tico(maxntypes*maxntypes) integer tipres(maxnres),tibh(maxbnd),tjbh(maxbnd),ticbh(maxbnd) integer tib(maxbnd),tjb(maxbnd),ticb(maxbnd) integer tith(maxang),tjth(maxang),tkth(maxang),ticth(maxang) integer tit(maxang),tjt(maxang),tkt(maxang),tict(maxang) integer tiph(maxdih),tjph(maxdih),tkph(maxdih),tlph(maxdih) integer ticph(maxdih),tip(maxdih) integer tjp(maxdih),tkp(maxdih),tlp(maxdih),ticp(maxdih) integer tnatex(maxnext),tjoin(maxnatom),tirotat(maxnatom) integer tiptres,tnspm,tnpsol,tnsp(maxnspm),tnatcap c c pert stuff c integer tibper(maxbnd),tjbper(maxbnd),ticbper(maxbnd) integer t2icbper(maxbnd) integer titper(maxang),tjtper(maxang),tktper(maxang) integer tictper(maxang),t2ictper(maxang) integer tipper(maxdih),tjpper(maxdih),tkpper(maxdih) integer ticpper(maxdih),tlpper(maxdih),t2icpper(maxdih) integer tiaper(maxnatom),tiacper(maxnatom) integer tinegp(maxdih),tjnegp(maxdih),tknegp(maxdih) integer tlnegp(maxdih) real*8 tcgper(maxnatom),talmper(maxnatom) character*4 tlabre2(maxnres),tigrper(maxnatom),tismper(maxnatom) c c here is a temporary storage for the SIGN of the torsion atoms. c make them all positive when read, but need to replace the sign c upon writing. c integer tinegh(maxdih),tjnegh(maxdih),tknegh(maxdih) integer tlnegh(maxdih) integer tineg(maxdih),tjneg(maxdih),tkneg(maxdih),tlneg(maxdih) c c ttimass(:) = the perturbed mass for TI in the LES regions real*8 tchrg(maxnatom),tamass(maxnatom),trk(maxbnd), & treq(maxbnd),trborn(maxnatom),tfs(maxnatom), & ttimass(maxnatom) real*8 ttk(maxang),tteq(maxang),tpk(maxdih),tpn(maxdih), & tphase(maxdih) real*8 tsolty(maxnatyp),tcn1(maxntypes*(maxntypes+1)/2) real*8 tcn2(maxntypes*(maxntypes+1)/2),tasol(maxnphb), & tbsol(maxnphb) real*8 thbcut(maxnphb),tbeta,tbox(3),tcutcap,txcap,tycap,tzcap c c all in common c common /ct1/ tititl,tigraph,tlabres,tisymbl,titree common /ctp1/ tlabre2,tigrper,tismper c common /it1/ tnatom,tntypes,tnbonh,tmbona,tntheth,tmtheta common /it2/ tnphih,tmphia,tnhparm,tnparm,tnnb,tnres,tnbona, & tntheta common /it3/ tnphia,tnumbnd,tnumang,tnptra,tnatyp,tnphb,tifpret, & tnbper common /it4/ tngper,tndper,tmbper,tmgper,tmdper,tifbox,tnmxrs, & tifcap common /it5/ tiac,tnumex,tico,tipres,tibh,tjbh,ticbh common /it6/ tib,tjb,ticb,tith,tjth,tkth,ticth common /it7/ tit,tjt,tkt,tict,tiph,tjph,tkph,tlph,ticph common /it8/ tip,tjp,tkp,tlp,ticp,tnatex,tjoin,tirotat common /it9/ tiptres,tnspm,tnpsol,tnsp,tnatcap common /it10/ tineg,tjneg,tkneg,tlneg,tinegh,tjnegh,tknegh,tlnegh common /itp1/ tibper,tjbper,ticbper,titper,tjtper,tktper,tictper common /itp2/ tipper,tjpper,tkpper,tlpper,ticpper,tiaper,tiacper common /itp3/ tinegp,tjnegp,tknegp,tlnegp,t2icbper,t2ictper, & t2icpper c common /rt1/ tchrg,tamass,trk,treq,ttk,tteq,tpk,tpn,tphase, & trborn,tfs,ttimass common /rt2/ tsolty,tcn1,tcn2,tasol,tbsol,thbcut common /rt3/ tbeta,tbox,tcutcap,txcap,tycap,tzcap common /rtp1/ tcgper,talmper