kk = kk + 1
call xdrffloat(ixdrf, potE, iret)
call xdrffloat(ixdrf, uconst, iret)
+!#ifdef NEWUNRES
+! call xdrffloat(ixdrf, uconst_back, iret)
+!#endif
+ call xdrffloat(ixdrf, t_bath, iret)
#ifdef NEWUNRES
call xdrffloat(ixdrf, uconst_back, iret)
#endif
- call xdrffloat(ixdrf, t_bath, iret)
+
call xdrfint(ixdrf, nss, iret)
do j=1,nss
call xdrfint(ixdrf, ihpb(j), iret)
isize=0
call xdrf3dfcoord(ixdrf, coord, isize, prec, iret)
-
-! write (*,'(e15.8,2e15.5,f12.5,$)') time,potE,uconst,t_bath
+ print *,"search here"
+ write (*,'(e15.8,2e15.5,2f12.5)') time,potE,uconst,t_bath,&
+ uconst_back
! write (*,'(i4,$)') nss,(ihpb(j),jhpb(j),j=1,nss)
! write (*,'(i4,20f7.4)') nfrag,(qfrag(i),i=1,nfrag)
do j=1,isize
enddo
call returnbox
etot=potE
- write (tytul,'(a,i6)') "Structure",kk
+! write (tytul,'(a,i6)') "Structure",kk
+ write (tytul,'(a,i6,a,f8.3)') "Structure",kk,"Temp",t_bath
call pdbout(etot,tytul,9)
endif
enddo