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
character*5 ctemper
integer ilen
external ilen
- real*4 Fdimless(MaxStr)
+ real*4 Fdimless(MaxStr),Fdimless_(MaxStr)
double precision enepot(MaxStr)
integer iperm(MaxStr)
integer islice
estr=enetb(18,i,iparm)
esccor=enetb(19,i,iparm)
edihcnstr=enetb(20,i,iparm)
+ ehomology_constr=enetb(22,i,iparm)
#ifdef SPLITELE
etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2+ft(1)*welec*ees
& +wvdwpp*evdw1
& +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)
& +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)=
+ 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
#endif
enddo ! i
#ifdef MPI
- call MPI_Gatherv(Fdimless(1),scount(me),
+ call MPI_Gatherv(Fdimless_(1),scount(me),
& MPI_REAL,Fdimless(1),
& scount(0),idispl(0),MPI_REAL,Master,
& WHAM_COMM, IERROR)