& " the value read in: ",energia(0),eini," point",
& iii+1,indstart(me1)+iii," T",
& 1.0d0/(1.987D-3*beta_h(ib,ipar))
- call pdbout(indstart(me1)+iii,
- & 1.0d0/(1.987D-3*beta_h(ib,ipar)),
- &energia(0),eini,0.0d0,0.0d0)
+#ifdef DEBUG
+c call pdbout(indstart(me1)+iii,
+c & 1.0d0/(1.987D-3*beta_h(ib,ipar)),
+c &energia(0),eini,0.0d0,0.0d0)
+ write (iout,*) "wsaxs",wsaxs
call enerprint(energia(0),fT)
+#endif
errmsg_count=errmsg_count+1
if (errmsg_count.gt.maxerrmsg_count)
& write (iout,*) "Too many warning messages"
endif
endif
potE(iii+1,iparm)=energia(0)
- do k=1,22
+ do k=1,max_ene
enetb(k,iii+1,iparm)=energia(k)
enddo
#ifdef DEBUG
c call enerprint(energia(0),fT)
#endif
#ifdef DEBUG
- 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)
+ write (iout,'(8f10.5)') ((c(l,k),l=1,3),k=1,nres),
+ & ((c(l,k+nres),l=1,3),k=nnt,nct)
write (iout,'(8f10.4)') (vbld(k),k=nnt+1,nct)
write (iout,'(8f10.4)') (vbld(k),k=nres+nnt,nres+nct)
write (iout,'(8f10.4)') (rad2deg*theta(k),k=3,nres)