call xdrffloat(ixdrf, potE, iret)
call xdrffloat(ixdrf, uconst, iret)
print *,"potE",potE," uconst",uconst
-#ifdef NEWUNRES
- call xdrffloat(ixdrf, uconst_back, iret)
-#endif
- print *,"uconst_back",uconst_back
call xdrffloat(ixdrf, t_bath, iret)
print *,"t_bath",t_bath
+C#ifdef NEWUNRES
+ call xdrffloat(ixdrf, uconst_back, iret)
+C#endif
+ print *,"uconst_back",uconst_back
+C call xdrffloat(ixdrf, t_bath, iret)
+C print *,"t_bath",t_bath
call xdrfint(ixdrf, nss, iret)
do j=1,nss
call xdrfint(ixdrf, ihpb(j), iret)
call xdrfint(ixdrf, jhpb(j), iret)
enddo
print *,"nss",nss
+C call xdrffloat(ixdrf, t_bath, iret)
+C print *,"t_bath",t_bath
call xdrfint(ixdrf, nfrag, iret)
do i=1,nfrag
call xdrffloat(ixdrf, qfrag(i), iret)
enddo
enddo
etot=potE
- 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