write (iout,*) me," indstart",indstart(me)," indend",indend(me)
call daread_ccoords(indstart(me),indend(me))
#endif
-c write (iout,*) "ncon",ncon
+C write (iout,*) "ncon",ncon
+C call flush(iout)
temper=1.0d0/(beta_h(ib)*1.987D-3)
c write (iout,*) "ib",ib," beta_h",beta_h(ib)," temper",temper
c quot=1.0d0/(T0*beta_h(ib)*1.987D-3)
c kfacl=kfacl*kfac
c fT(l)=kfacl/(kfacl-1.0d0+quotl)
c enddo
+C#define DEBUG
if (rescale_mode.eq.1) then
quot=1.0d0/(T0*beta_h(ib)*1.987D-3)
quotl=1.0d0
fT(l)=1.12692801104297249644d0/
& dlog(dexp(quotl)+dexp(-quotl))
enddo
-c write (iout,*) 1.0d0/(beta_h(ib)*1.987D-3),ft
-c call flush(iout)
+ write (iout,*) 1.0d0/(beta_h(ib)*1.987D-3),ft
+ call flush(iout)
#if defined(FUNCTH)
ft(6)=(320.0d0+80.0d0*dtanh((betaT-320.0d0)/80.0d0))/
& 320.0d0
do i=1,ncon
ii=i
#endif
-c write (iout,*) "i",i," ii",ii
-c call flush(iout)
+C write (iout,*) "i",i," ii",ii,"ib",ib,scount(me)
+ call flush(iout)
if (ib.eq.1) then
do j=1,nres
do k=1,3
c(k,j)=allcart(k,j,i)
c(k,j+nres)=allcart(k,j+nres,i)
+C write(iout,*) "coord",i,j,k,allcart(k,j,i),c(k,j),
+C & c(k,j+nres),allcart(k,j+nres,i)
enddo
enddo
+C write(iout,*) "out of j loop"
+C call flush(iout)
do k=1,3
c(k,nres+1)=c(k,1)
c(k,nres+nres)=c(k,nres)
enddo
+C write(iout,*) "after nres+nres",nss_all(i)
+C call flush(iout)
nss=nss_all(i)
do j=1,nss
ihpb(j)=ihpb_all(j,i)
jhpb(j)=jhpb_all(j,i)
enddo
call int_from_cart1(.false.)
+C write(iout,*) "before etotal"
+C call flush(iout)
call etotal(energia(0),fT)
totfree(i)=energia(0)
totfree_buf(i)=totfree(i)
c write (iout,'(8f10.5)') ((c(l,k+nres),l=1,3),k=nnt,nct)
c call enerprint(energia(0),fT)
c call pdbout(totfree(i),16,i)
+C#define DEBUG
#ifdef DEBUG
- write (iout,*) i," energia",(energia(j),j=0,19)
+ write (iout,*) i," energia",(energia(j),j=0,max_ene)
write (iout,*) "etot", etot
write (iout,*) "ft(6)", ft(6)
#endif
+C#undef DEBUG
do k=1,max_ene
enetb(k,i)=energia(k)
enddo
write (iout,*) "evdw2", wscp, evdw2
write (iout,*) "welec", ft(1),welec,ees
write (iout,*) "evdw1", wvdwpp,evdw1
- write (iout,*) "ebe" ebe,wang
+ write (iout,*) "ebe", ebe,wang
#endif
Fdimless(i)=beta_h(ib)*etot+entfac(ii)
Fdimless_buf(i)=Fdimless(i)