[gmx-developers] modify atom types in a trr file

[Albert Solernou]

Thanks Mark!

That helped indeed.

Best,
Albert

On 07/08/2015 10:10 AM, Mark Abraham wrote:
> Hi,
>
> As you can see with gmx dump, there are no atom types in any .trr 
> file. So your intended workflow is not the right one.
>
> Mark
>
> On Wed, Jul 8, 2015 at 11:07 AM Albert Solernou 
> <a.solernou at leeds.ac.uk <mailto:a.solernou at leeds.ac.uk>> wrote:
>
>     Hi all,
>     I am trying to modify the atom types of a .trr file. More
>     specifically,
>     I am writing a small program to do that that reads an input .trr file
>     and writes a new .trr file where, e. g., atom type HA becomes HB.
>     I have
>     tried to use the XTC library to do so, but although I can read the
>     input
>     .trr file (positions, velocities...), I cannot find the place
>     where the
>     atom types are stored.
>
>     Any help?
>
>     Best regards,
>     Albert
>
>     --
>     ---------------------------------
>        Dr Albert Solernou
>        EPSRC Research Fellow,
>        Department of Physics and Astronomy,
>        University of Leeds
>        Tel: +44 (0)1133 431451
>
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-- 
---------------------------------
   Dr Albert Solernou
   EPSRC Research Fellow,
   Department of Physics and Astronomy,
   University of Leeds
   Tel: +44 (0)1133 431451

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