& iii+1,indstart(me1)+iii," T",
& 1.0d0/(1.987D-3*beta_h(ib,ipar))
errmsg_count=errmsg_count+1
& iii+1,indstart(me1)+iii," T",
& 1.0d0/(1.987D-3*beta_h(ib,ipar))
errmsg_count=errmsg_count+1
if (errmsg_count.gt.maxerrmsg_count)
& write (iout,*) "Too many warning messages"
if (einicheck.gt.1) then
if (errmsg_count.gt.maxerrmsg_count)
& write (iout,*) "Too many warning messages"
if (einicheck.gt.1) then
#ifdef DEBUG
write (iout,'(2i5,f10.1,3e15.5)') i,iii,
& 1.0d0/(beta_h(ib,ipar)*1.987D-3),energia(0),eini,efree
#ifdef DEBUG
write (iout,'(2i5,f10.1,3e15.5)') i,iii,
& 1.0d0/(beta_h(ib,ipar)*1.987D-3),energia(0),eini,efree
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,'(8f10.4)') (vbld(k),k=nnt+1,nct)
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,'(8f10.4)') (vbld(k),k=nnt+1,nct)
write (iout,'(8f10.5)') (q(k,iii+1),k=1,nQ)
write (iout,'(f10.5,i10)') rmsdev,iscor
call enerprint(energia(0),fT)
write (iout,'(8f10.5)') (q(k,iii+1),k=1,nQ)
write (iout,'(f10.5,i10)') rmsdev,iscor
call enerprint(energia(0),fT)
+ write(liczba,'(bz,i3.3)') me
+ nazwa="test"//liczba//".pdb"
+ write (iout,*) "pdb file",nazwa
+ open (ipdb,file=nazwa,position="append")
call pdbout(ii+1,beta_h(ib,ipar),efree,energia(0),0.0d0,rmsdev)
call pdbout(ii+1,beta_h(ib,ipar),efree,energia(0),0.0d0,rmsdev)