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Webb Foo
May 30, 2019, 4:14:11 AM5/30/19
to ipi-users
Hello, how can I estimate the free energy profile from a pimd simulation using i-pi?
Michele Ceriotti
May 30, 2019, 6:54:36 AM5/30/19
to ipi-users
It depends on what you want to compute exactly.
A starting point can be found in examples/plumed/zundel-metad that computes the centroid free energy for the fluctuations of the shared proton in the Zundel cation, using the interface with plumed to run metadynamics.
Best
Michele
Webb Foo
Jun 1, 2019, 9:24:07 PM6/1/19
to ipi-users
Hi Michele,
Thanks for your reply. And I'll have a try.
Best
Webb
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