Hi,
On Tue, Apr 17, 2012 at 8:44 AM, Alfredo Quevedo
<alfredoq.fcq.unc.edu.ar> wrote:
> The point is that the calculation of distances is
> rather slow, that is why I wanted to run it in parallel using cpptraj.
> Unfortunately I find that the "closestwater" command is not included in
> cpptraj.
I'm confused by this. The 'closest' command is the same as the
'closestwater' command. In ptraj 'closestwater' was just the longer
name for the shorter alias 'closest'. So in that sense 'closestwater'
is in cpptraj, just now it is called 'closest'. In addition, this
command is one of the actions in cpptraj that is OpenMP parallelized;
let me know if you have problems compiling with OpenMP or getting the
OpenMP version of cpptraj to work correctly.
-Dan
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Received on Tue Apr 17 2012 - 06:30:05 PDT
