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D i L aminokwasy dzialajace dla src_MD
[unres.git]
/
source
/
unres
/
src_MD
/
unres.F
diff --git
a/source/unres/src_MD/unres.F
b/source/unres/src_MD/unres.F
index
053eec6
..
9ddf331
100644
(file)
--- a/
source/unres/src_MD/unres.F
+++ b/
source/unres/src_MD/unres.F
@@
-287,8
+287,8
@@
crc overlap test
if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
call briefout(0,etot)
endif
if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
call briefout(0,etot)
endif
- if (outpdb) call pdbout(etot,titel(:32),ipdb)
- if (outmol2) call mol2out(etot,titel(:32))
+ if (outpdb) call pdbout(etot,titel(:50),ipdb)
+ if (outmol2) call mol2out(etot,titel(:50))
return
end
c---------------------------------------------------------------------------
return
end
c---------------------------------------------------------------------------
@@
-325,8
+325,8
@@
c---------------------------------------------------------------------------
call enerprint(energy(0))
call intout
call briefout(0,etot)
call enerprint(energy(0))
call intout
call briefout(0,etot)
- if (outpdb) call pdbout(etot,titel(:32),ipdb)
- if (outmol2) call mol2out(etot,titel(:32))
+ if (outpdb) call pdbout(etot,titel(:50),ipdb)
+ if (outmol2) call mol2out(etot,titel(:50))
if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
write (iout,'(a,i3)') 'SUMSL return code:',iretcode
return
if (refstr) call rms_nac_nnc(rms,frac,frac_nn,co,.true.)
write (iout,'(a,i3)') 'SUMSL return code:',iretcode
return