Hello,
I wondered if there is any literature or advice whether gist calculations could potentially be done on clustered conformations rather than fixed proteins and lengthy trajectories. Basically I have very long trajectories that I cluster around an area of interest and I end up with quite a large number of frames in a "stable" state.
I guess the best way would be to check for convergence with this method versus a constrained trajectory, but I wanted to know if somebody actually did that already or not.
Thanks in advance for your reply.
Peter Schmidtke
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Received on Mon Feb 29 2016 - 23:30:05 PST
