[gmx-users] tpbconv

[Anton Feenstra]

Dmytro wrote:
> Hi
> If one have two files with default names topol.tpr and traj.trr and want 
> to use tpbconv  some problems could appear.
> Namely if to give command like
> 
> tpbconv -f traj.trr -s topol.tpr
> 
> it READS trajectory and creates a proper tpxout.tpr file.
> if to write just
> 
> tpbconv
> 
> it protmpts you for a group to convert(???) and just copy topol.tpr to 
> tpxout.tpr and one will recompute what already was computed. Thus, while 
> recovering a job after crash one should ALWAYS use keys wilh file names 
> (or fix it in a code).

You should note that the -f .trr is optional, meaning that if you don't
specify it, it will not be used by default. So, in stead of explicitly

tpbconv -f traj.trr -s topol.tpr

you could use:

tpbconv -f

That will tell tpbconv to read the traj.trr file as well as the topol.tpr.
IIRC, it says in the manual, that reading the .trr is optional.


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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|             | Feenstra at chem.vu.nl - www.chem.vu.nl/~feenstra/       |
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