q(nQ+1,iii+1)=rmsnat(iii+1)
endif
q(nQ+2,iii+1)=gyrate(iii+1)
+ if (q(nQ+1,iii+1).le.frac_cutoff) then
+ q(nQ+3,iii+1)=1.0d0
+ else
+ q(nQ+3,iii+1)=0.0d0
+ endif
c fT=T0*beta_h(ib,ipar)*1.987D-3
c ft=2.0d0/(1.0d0+1.0d0/(T0*beta_h(ib,ipar)*1.987D-3))
if (rescale_mode.eq.1) then
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
& iii+1,indstart(me1)+iii," T",
& 1.0d0/(1.987D-3*beta_h(ib,ipar))
c call intout
+C write (iout,*) "The Cartesian geometry is:"
+C write (iout,'(8f10.5)') ((c(l,k),l=1,3),k=1,nres)
+C write (iout,'(8f10.5)') ((c(l,k+nres),l=1,3),k=nnt,nct)
call pdbout(indstart(me1)+iii,
& 1.0d0/(1.987D-3*beta_h(ib,ipar)),
&energia(0),eini,0.0d0,0.0d0)