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usage of abf_integrate #702
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Dear Megha,
This uses the Python module found here: |
Dear J Henin,
Can you please refer me to a more explained documentation of these? Thanks much! |
Dear J Henin, Thank you! |
Nats are the natural unit of entropy: https://en.wikipedia.org/wiki/Nat_(unit). |
Dear all,
I am using eABF free energy method to calculate dimerization energy. For this I have divided the 1d CV space in different windows and did the simulations. Now I am having .czar.grad files as well .hist.grad files. I used InputPrefix to get the PMF. Now to check the convergence I want to use abf_integrate but documentation is not very clear on how to use it. I had few questions about it, like:
Thanks,
Megha
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