[CP2K-user] [CP2K:19842] Free energy surface
Saurabh Negi
saurabhnegi95628 at gmail.com
Mon Jan 29 10:18:33 UTC 2024
1. According to this F(s)=−kBTlogN(s)
Is it always true that the free energy will be positive?
as N(S) probablity will be less than 0 and it's log will be negative
2. I am getting different free energy curve from graph.psmp and manually by
creating histogram.
can you please share documentation of *graph.psmp *if any
Thank you.
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