[gmx-users] trjconv -pbc

[Anton Feenstra]

Rainer Boeckmann wrote:
> trjconv -pbc nojump starts indeed with the coordinates of the tpr-file. Therefore you
> end up with broken molecules if the time gap between tpr-coordinates and coordinates
> of the first frame of the trajectory is too large. (I wouldn't call it a bug, it is
> even useful.)

OK, that's good to know, thanks.
And, one can always make a new .tpr file (using tpbconv it's trivial)
with whatever frame you like as a reference.


-- 
Groetjes,

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