[gmx-users] Re: Actual box size
schlecht at mail.ru
Tue Dec 18 20:04:17 CET 2012
Justin Lemkul wrote
> If you don't specify an actual file name to -s, then all Gromacs tools
> look for a default file name, which in this case is "topol.tpr." Since
> you've run a simulation, clearly you have a .tpr file, which is what you
> need to provide to -s.
I have only one .tpr file - the input for NVT (which I'd like to convert).
Is it the one? However, when I execute:
g_trjconv -f nvt_minimized.cpt -o nvt_minimized_compact.xtc -s
nvt_min_input.tpr -pbc mol -ur compact
I have a very small file (~100k) as an output and VMD reports only one frame
in it (no image).
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