[gmx-users] dynamic selection memory allocation problem

gigo gigo at ibb.waw.pl
Fri Jun 27 17:08:56 CEST 2014

Dear Teemu,
Thank you! My intention is to calculate many different distances, angles 
an dihedral angles, without prior knowlege of moluecules involved. 
First, I select water molecules that appear around my ligand docked in 
the protein, then analyze positions of these water molecules. I am 
interested in the solvation process, detailed interactions between the 
solvent and solute. Complicating the example that I gave does not change 
the error, though...
Best Regards,


On 2014-06-27 15:48, Teemu Murtola wrote:
> My point about being non-illustrative was that it is impossible for 
> people
> to suggest alternative solutions if they don't know what you are trying 
> to
> achieve. If you really want to calculate the same distance multiple 
> times,
> I'd suggest to calculate it just once, and have a postprocessing script 
> to
> duplicate it in the output.
> On Jun 27, 2014 4:28 PM, "gigo" <gigo at ibb.waw.pl> wrote:

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