[gmx-developers] gmx_mtop_t inconsistency with old .tpr files
ruehle at mpip-mainz.mpg.de
Mon Nov 30 15:35:16 CET 2009
I changed my code for reading .tpr files to read_tpx to get molecule
names. When I use the tpr-file generated by a recent gromacs version,
everything works fine.
However when using older .tpr files (before molecule names were stored),
there is an inconsistency in the structures:
mtop.nmolblock = 1
mtop.nmoltype = 1
mtop.molblock.nmol = 1
mtop.mols.nr = real number of molecules
Is this a bug or a feature? As one can see, at least some molecule
information is still there but just the new structures are not set up
properly. If I run tpbconv, it puts all atoms in a single molecule.
Possible workarounds are to rerun grompp to create new tpr files or
change my read function to compensate for this problem. Both solutions
are not very nice.
Did anybody else had a similar problem?
Thanks for your help,
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