Hi
May be you can ask the authors directly to get exact script they used?
Hai
> On Jul 22, 2016, at 1:02 AM, Neha Gandhi <n.gandhiau.gmail.com> wrote:
>
> Dear List,
>
> I read a paper using aMD. It states "To analyze the resulting data,
> principal component analysis (PCA) was performed on the Cα atom coordinates
> of the N-intein in each frame. We then selected frames for which delta
> V/kBT > 110"
>
>
> How can I do post-processing to get the selected frames? The first step
> requires that I carry out PCA analyses using cpptraj. It will print out
> PC1, PC2. I am not sure what is delta V here? Potential energy or the free
> energy resulting from 2D histogram of PC1 and PC2?
>
>
> Regards,
> Neha
>
>
>
> --
> Regards,
> Dr. Neha S. Gandhi,
> Vice Chancellor's Research Fellow,
> Queensland University of Technology,
> 2 George Street, Brisbane, QLD 4000
> Australia
> LinkedIn
> Research Gate
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Received on Thu Jul 21 2016 - 23:30:02 PDT
