[gmx-developers] trjconv & pdb_use_ter?

[Berk Hess]

That was really a long time ago, so I don't really remember.
All Gromacs pdb files and nmr pdb files have ENDMDL's.
You can easily fix other files by replacing all TER's by ENDMDL.
It is better to keep the alreay huge amount of options of trjconv to a 
minimum,
but if you really need it you can add it.

The TPS option for trjconv is fine with me, but ideally there should be a 
common
routine for all gromacs programs which reads a trajectory and optionally a 
tps
and an index file, so this can be done automatically for all programs and 
more
importantly the consistency of the input files can be checked.

PS Don't forget to add the -fitall option back to g_rms, which should be 
turned on
   by default.

Berk.


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