Two questions about METADYNamics
William Tao
ywta... at gmail.com
Fri Jul 27 12:19:12 UTC 2018
Dear CP2K community,
I am now running meta-dynamics simulations for a quite small system (<10
atoms).
I have two questions concerning the meta-dynamics.
1. If I run two meta-dynamics simulations, where only the temperature is
different (one high and the other low), should we expect two different free
energy profile? Especially the barrier height.
2. I found in one tutorial to use "graph" program to obtain the FES data by
using ".restart" file. What information is contained in such a ".restart"
file that can be used to calculate the free energy profile?
Thank you.
Best regards,
William
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