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),
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
& wcorr,wcorr5,wcorr6,wturn4,wturn3,wturn6,wel_loc,
& wtor_d,wsccor,wbond
#endif
#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)
#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)
call briefout(i,energia(0))
temp=1.0d0/(beta_h(ib,ipar)*1.987D-3)
write (iout,*) "temp", temp
call briefout(i,energia(0))
temp=1.0d0/(beta_h(ib,ipar)*1.987D-3)
write (iout,*) "temp", temp
- call xdrfint_(ixdrf, ihpb(j), iret)
- call xdrfint_(ixdrf, jhpb(j), iret)
+ if (dyn_ss) then
+ call xdrfint(ixdrf, idssb(j)+nres, iret)
+ call xdrfint(ixdrf, jdssb(j)+nres, iret)
+ else
+ call xdrfint_(ixdrf, ihpb(j), iret)
+ call xdrfint_(ixdrf, jhpb(j), iret)
+ endif
enddo
call xdrffloat_(ixdrf,real(eini),iret)
call xdrffloat_(ixdrf,real(efree),iret)
enddo
call xdrffloat_(ixdrf,real(eini),iret)
call xdrffloat_(ixdrf,real(efree),iret)
- call xdrfint(ixdrf, ihpb(j), iret)
- call xdrfint(ixdrf, jhpb(j), iret)
+ if (dyn_ss) then
+ call xdrfint(ixdrf, idssb(j)+nres, iret)
+ call xdrfint(ixdrf, jdssb(j)+nres, iret)
+ else
+ call xdrfint(ixdrf, ihpb(j), iret)
+ call xdrfint(ixdrf, jhpb(j), iret)
+ endif
enddo
call xdrffloat(ixdrf,real(eini),iret)
call xdrffloat(ixdrf,real(efree),iret)
enddo
call xdrffloat(ixdrf,real(eini),iret)
call xdrffloat(ixdrf,real(efree),iret)