C Change 12/1/95 - common block CONTACTS1 included. integer ncont,ncont_ref,icont,icont_ref,num_cont,jcont double precision facont,gacont common /contacts/ ncont,ncont_ref,icont(2,maxcont), & icont_ref(2,maxcont) common /contacts1/ facont(maxconts,maxres), & gacont(3,maxconts,maxres), & num_cont(maxres),jcont(maxconts,maxres) C 12/26/95 - H-bonding contacts common /contacts_hb/ & gacontp_hb1(3,maxconts,maxres),gacontp_hb2(3,maxconts,maxres), & gacontp_hb3(3,maxconts,maxres), & gacontm_hb1(3,maxconts,maxres),gacontm_hb2(3,maxconts,maxres), & gacontm_hb3(3,maxconts,maxres), & gacont_hbr(3,maxconts,maxres), & grij_hb_cont(3,maxconts,maxres), & facont_hb(maxconts,maxres),ees0p(maxconts,maxres), & ees0m(maxconts,maxres),d_cont(maxconts,maxres), & num_cont_hb(maxres),jcont_hb(maxconts,maxres) C 9/23/99 Added improper rotation matrices and matrices of dipole-dipole C interactions c 7/25/08 Commented out; not needed when cumulants used C Interactions of pseudo-dipoles generated by loc-el interactions. c double precision dip,dipderg,dipderx c common /dipint/ dip(4,maxconts,maxres),dipderg(4,maxconts,maxres), c & dipderx(3,5,4,maxconts,maxres) C 10/30/99 Added other pre-computed vectors and matrices needed C to calculate three - six-order el-loc correlation terms double precision Ug,Ugder,Ug2,Ug2der,obrot,obrot2,obrot_der, & obrot2_der,Ub2,Ub2der,mu,muder,EUg,EUgder,CUg,CUgder, & DUg,DUgder,DtUg2,DtUg2der,Ctobr,Ctobrder,Dtobr2,Dtobr2der common /rotat/ Ug(2,2,maxres),Ugder(2,2,maxres),Ug2(2,2,maxres), & Ug2der(2,2,maxres),obrot(2,maxres),obrot2(2,maxres), & obrot_der(2,maxres),obrot2_der(2,maxres) C This common block contains vectors and matrices dependent on a single C amino-acid residue. common /precomp1/ mu(2,maxres),muder(2,maxres),Ub2(2,maxres), & Ub2der(2,maxres),Ctobr(2,maxres),Ctobrder(2,maxres), & Dtobr2(2,maxres),Dtobr2der(2,maxres), & EUg(2,2,maxres),EUgder(2,2,maxres),CUg(2,2,maxres), & CUgder(2,2,maxres),DUg(2,2,maxres),Dugder(2,2,maxres), & DtUg2(2,2,maxres),DtUg2der(2,2,maxres) C This common block contains vectors and matrices dependent on two C consecutive amino-acid residues. double precision Ug2Db1t,Ug2Db1tder,CUgb2,CUgb2der,EUgC, & EUgCder,EUgD,EUgDder,DtUg2EUg,DtUg2EUgder common /precomp2/ Ug2Db1t(2,maxres),Ug2Db1tder(2,maxres), & CUgb2(2,maxres),CUgb2der(2,maxres),EUgC(2,2,maxres), & EUgCder(2,2,maxres),EUgD(2,2,maxres),EUgDder(2,2,maxres), & DtUg2EUg(2,2,maxres),Ug2DtEUg(2,2,maxres), & Ug2DtEUgder(2,2,2,maxres),DtUg2EUgder(2,2,2,maxres) double precision costab,sintab,costab2,sintab2 common /rotat_old/ costab(maxres),sintab(maxres), & costab2(maxres),sintab2(maxres) C This common block contains dipole-interaction matrices and their C Cartesian derivatives. double precision a_chuj,a_chuj_der common /dipmat/ a_chuj(2,2,maxconts,maxres), & a_chuj_der(2,2,3,5,maxconts,maxres) double precision AEA,AEAderg,AEAderx,AECA,AECAderg,AECAderx, & ADtEA,ADtEAderg,ADtEAderx,AEAb1,AEAb1derg,AEAb1derx, & AEAb2,AEAb2derg,AEAb2derx,g_contij,ekont common /diploc/ AEA(2,2,2),AEAderg(2,2,2),AEAderx(2,2,3,5,2,2), & EAEA(2,2,2), EAEAderg(2,2,2,2), EAEAderx(2,2,3,5,2,2), & AECA(2,2,2),AECAderg(2,2,2),AECAderx(2,2,3,5,2,2), & ADtEA(2,2,2),ADtEAderg(2,2,2,2),ADtEAderx(2,2,3,5,2,2), & ADtEA1(2,2,2),ADtEA1derg(2,2,2,2),ADtEA1derx(2,2,3,5,2,2), & AEAb1(2,2,2),AEAb1derg(2,2,2),AEAb1derx(2,3,5,2,2,2), & AEAb2(2,2,2),AEAb2derg(2,2,2,2),AEAb2derx(2,3,5,2,2,2), & g_contij(3,2),ekont C 12/13/2008 (again Poland-Jaruzel war anniversary) C RE: Parallelization of 4th and higher order loc-el correlations integer ncont_sent,ncont_recv,iint_sent,iisent_local, & itask_cont_from,itask_cont_to,ntask_cont_from,ntask_cont_to, & nat_sent,iat_sent,iturn3_sent,iturn4_sent,iturn3_sent_local, & iturn4_sent_local common /contdistrib/ ncont_sent(maxres),ncont_recv(maxres), & iint_sent(4,maxres,maxres),iint_sent_local(4,maxres,maxres), & iturn3_sent(4,maxres),iturn4_sent(4,maxres), & iturn3_sent_local(4,maxres),iturn4_sent_local(4,maxres), & nat_sent,iat_sent(maxres),itask_cont_from(0:max_fg_procs-1), & itask_cont_to(0:max_fg_procs-1),ntask_cont_from,ntask_cont_to