double precision fT(6),fTprim(6),fTbis(6),quot,quotl1,quotl,kfacl,
& eprim,ebis,temper,kfac/2.4d0/,T0/300.0d0/
double precision etot,evdw,evdw_t,evdw2,ees,evdw1,ebe,etors,
- & escloc,
+ & escloc,ehomology_constr,
& ehpb,ecorr,ecorr5,ecorr6,eello_turn4,eello_turn3,
& eturn6,eel_loc,edihcnstr,etors_d,estr,evdw2_14,esccor,tt
integer i,ii,ik,iproc,iscor,j,k,l,ib,iparm,iprot,nlist
estr=enetb(18,i,iparm)
esccor=enetb(19,i,iparm)
edihcnstr=enetb(20,i,iparm)
+ ehomology_constr=enetb(22,i,iparm)
+ if (homol_nset.gt.1)
+ & ehomology_constr=waga_homology(homol_nset)*ehomology_constr
#ifdef SPLITELE
etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2+ft(1)*welec*ees
& +wvdwpp*evdw1
& +wang*ebe+ft(1)*wtor*etors+wscloc*escloc
- & +wstrain*ehpb+nss*ebr+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
+ & +wstrain*ehpb+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
& +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4
& +ft(2)*wturn3*eello_turn3
& +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc
& +edihcnstr+ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor
- & +wbond*estr
+ & +wbond*estr+ehomology_constr
#else
etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2
& +ft(1)*welec*(ees+evdw1)
& +wang*ebe+ft(1)*wtor*etors+wscloc*escloc
- & +wstrain*ehpb+nss*ebr+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
+ & +wstrain*ehpb+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
& +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4
& +ft(2)*wturn3*eello_turn3
& +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc+edihcnstr
& +ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor
- & +wbond*estr
+ & +wbond*estr+ehomology_constr
#endif
#ifdef MPI
Fdimless(i)=
& beta_h(ib,iparm)*etot-entfac(i)
potE(i,iparm)=etot
#ifdef DEBUG
- write (iout,*) i,indstart(me)+i-1,ib,
+ write (iout,*) 'EEE',i,indstart(me)+i-1,ib,
& 1.0d0/(1.987d-3*beta_h(ib,iparm)),potE(i,iparm),
& -entfac(i),Fdimless(i)
#endif
enddo
eini=fdimless(i)
call pdbout(iperm(i),temper,eini,enepot(i),efree,rmsdev)
+cc if (temper.eq.300.0d0) then
+cc write(iout,*) 'Gral i=',iperm(i) ,eini,enepot(i),efree
+cc flush(iout)
+cc endif
enddo
+cc if (temper.eq.300.0d0) then
+cc write(iout,*) 'Gral i=',i ,eini,enepot(i),efree
+cc flush(iout)
+cc endif
#ifdef MPI
endif
#endif