Em Sep 6, 2012, às 1:03 AM, Daniel Roe <daniel.r.roe.gmail.com> escreveu:
> Hi Gustavo,
>
> On Wed, Sep 5, 2012 at 8:36 PM, Gustavo Seabra <gustavo.seabra.gmail.com> wrote:
>> Thanks for your reply. We're trying to cluster a large trajectory, and
>> clustering is taking forever for it. That's why I tried to compile
>> ptraj in parallel. Can cpptraj do clustering as well?
>
> Cpptraj can do clustering, but it's not parallelized (yet). As far as
> I know the clustering code in ptraj was not parallelized either, only
> trajectory reads were. Have you tried clustering with the 'sieve'
> keyword (ptraj)? That speeds things up without losing too much
> accuracy.
I'll try that. Thanks.
Gustavo.
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Received on Thu Sep 06 2012 - 04:00:03 PDT
