Thank you for the prompt reply
George
> On 17 Apr 2017, at 15:21, Adrian Roitberg <roitberg.ufl.edu> wrote:
>
> Yes, it is.
>
> PCA simply assumes that you are sampling from an ensemble, and
> concatenating several trajectories is adding data to that.
>
> Adrian
>
> On 4/17/17 9:19 AM, George Tzotzos wrote:
>> This is a general question regarding PCA.
>>
>> Is it legitimate to concatenate independent trajectories (same complex, receptor, ligand; same topologies) and then conduct PCA on the combined trajectory?
>>
>> Thanks in advance for any suggestions
>>
>> George
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>
> --
> Dr. Adrian E. Roitberg
> University of Florida Research Foundation Professor.
> Department of Chemistry
> University of Florida
> roitberg.ufl.edu
> 352-392-6972
>
>
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Received on Mon Apr 17 2017 - 06:30:04 PDT
