[gmx-developers] tpbconv

[K.A. Feenstra]

Berk Hess wrote:
> 
> But should we implement some check on the size of the coordinates and/or
> velocities in trajectories? This could be done in gmxcheck. Although I
> don't know if the results of comparisions with nan's are defined uniquely.
> Such a check might be so slow that we do not want to do it by default
> in tpbconv or grompp.

You could do it by default only on the selected frame in tpbconv, just
before it gets inserted into the new .tpr file. That would probably be
acceptable in added time, and you'd really want tpbconv to be quite
error-resistant. An additional minute or so wouldn't be a problem,
it is more important to know that you can *always* trust the new .tpr!


-- 
Groetjes,

Anton
  ________ ___________________________________________________________
|        | Anton Feenstra                                            |
| .      | Dept. of Pharmacochemistry - Vrije Universiteit Amsterdam |
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