enddo
enddo
enddo
+ write (iout,*) "indstart(me1),indend(me1)"
+ &,indstart(me1),indend(me1)
do i=indstart(me1),indend(me1)
#else
do iparm=1,nParmSet
enddo
do i=1,ntot
#endif
+
read(ientout,rec=i,err=101)
& ((csingle(l,k),l=1,3),k=1,nres),
& ((csingle(l,k+nres),l=1,3),k=nnt,nct),
& wcorr,wcorr5,wcorr6,wturn4,wturn3,wturn6,wel_loc,
& wtor_d,wsccor,wbond
#endif
+C write (iout,*) "tuz przed energia"
call etotal(energia(0),fT)
+C write (iout,*) "tuz za energia"
+
#ifdef DEBUG
write (iout,*) "Conformation",i
write (iout,'(8f10.5)') ((c(l,k),l=1,3),k=1,nres)
write (iout,'(8f10.5)') ((c(l,k+nres),l=1,3),k=nnt,nct)
call enerprint(energia(0),fT)
write (iout,'(2i5,21f8.2)') i,iparm,(energia(k),k=1,21)
- write (iout,*) "ftors",ftors
+ write (iout,*) "ftors(1)",ftors(1)
call briefout(i,energia(0))
temp=1.0d0/(beta_h(ib,ipar)*1.987D-3)
write (iout,*) "temp", temp
endif
endif
endif
+C write (iout,*) "Czy tu dochodze"
potE(iii+1,iparm)=energia(0)
- do k=1,21
+ do k=1,max_ene
enetb(k,iii+1,iparm)=energia(k)
enddo
#ifdef DEBUG
call int_from_cart1(.false.)
do j=nnt+1,nct
if (itype(j-1).ne.ntyp1 .and. itype(j).ne.ntyp1 .and.
- & (vbld(j).lt.2.0d0 .or. vbld(j).gt.5.0d0)) then
+ & (vbld(j).lt.2.0d0 .or. vbld(j).gt.6.0d0)) then
if (iprint.gt.0)
& write (iout,*) "Bad CA-CA bond length",j," ",vbld(j),
& " for conformation",ii
do j=nnt,nct
itj=itype(j)
if (itype(j).ne.10 .and.itype(j).ne.ntyp1 .and.
- & (vbld(nres+j)-dsc(iabs(itj))).gt.2.0d0) then
+ & (vbld(nres+j)-dsc(iabs(itj))).gt.5.0d0) then
if (iprint.gt.0)
& write (iout,*) "Bad CA-SC bond length",j," ",vbld(nres+j),
& " for conformation",ii