[gmx-users] Re: add timestamp to frames

[Anton Feenstra]

Graham Smith wrote:
> I had exactly the same problem recently. I think it's a trjcat bug. 
> I found I could work round it with 
>   cp x.xtc out.xtc 
>   trjconv -app -o out.xtc -f y.pdb 
> 
> 
>>trjconv -f x.pdb -o x.xtc -t0 1
>>trjconv -f y.pdb -o y.xtc -t0 2
>>trjcat -o out.xtc x.xtc y.xtc

Why would you need trjcat in this case? I mean, this could be fixed
by a separate check in trjcat for single frame trajectories, but doing
simply
# cat x.xtc y.xtc > out.xtc
will work just fine. Is there some other reason trjcat is needed in
this case? In my experience, trjcat is only needed to 'remove' duplicate
frames when you join several parts of a big simulation together (from
e.g. crashed runs, or queue-time-limited partial runs).


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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