double precision etot,evdw,evdw_t,evdw2,ees,evdw1,ebe,etors,
& escloc,ehomology_constr,
& ehpb,ecorr,ecorr5,ecorr6,eello_turn4,eello_turn3,
- & eturn6,eel_loc,edihcnstr,etors_d,estr,evdw2_14,esccor,tt
+ & eturn6,eel_loc,edihcnstr,etors_d,estr,evdw2_14,esccor,tt,
+ & edfadis,edfator,edfanei,edfabet
integer i,ii,ik,iproc,iscor,j,k,l,ib,iparm,iprot,nlist
double precision qfree,sumprob,eini,efree,rmsdev
character*80 bxname
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
esccor=enetb(19,i,iparm)
edihcnstr=enetb(20,i,iparm)
ehomology_constr=enetb(22,i,iparm)
+ edfadis=enetb(23,i,iparm)
+ edfator=enetb(24,i,iparm)
+ edfanei=enetb(25,i,iparm)
+ edfabet=enetb(26,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
& +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc
& +edihcnstr+ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor
& +wbond*estr+ehomology_constr
+ & +wdfa_dist*edfadis
+ & +wdfa_tor*edfator+wdfa_nei*edfanei+wdfa_beta*edfabet
#else
etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2
& +ft(1)*welec*(ees+evdw1)
& +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc+edihcnstr
& +ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor
& +wbond*estr+ehomology_constr
+ & +wdfa_dist*edfadis
+ & +wdfa_tor*edfator+wdfa_nei*edfanei+wdfa_beta*edfabet
#endif
#ifdef MPI
- Fdimless(i)=
+ Fdimless_(i)=
& beta_h(ib,iparm)*etot-entfac(i)
potE(i,iparm)=etot
#ifdef DEBUG
#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)