[gmx-users] dynamic selection memory allocation problem
gigo at ibb.waw.pl
Fri Jun 27 17:08:56 CEST 2014
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...
On 2014-06-27 15:48, Teemu Murtola wrote:
> My point about being non-illustrative was that it is impossible for
> to suggest alternative solutions if they don't know what you are trying
> achieve. If you really want to calculate the same distance multiple
> I'd suggest to calculate it just once, and have a postprocessing script
> duplicate it in the output.
> On Jun 27, 2014 4:28 PM, "gigo" <gigo at ibb.waw.pl> wrote:
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