Skip to content
Snippets Groups Projects
Commit ffe6aca0 authored by Giovanni Bussi's avatar Giovanni Bussi
Browse files

Added note on BIASFACTOR and RESTART

parent 833718cd
No related branches found
No related tags found
No related merge requests found
...@@ -88,6 +88,9 @@ V({s},t)= \sum_{t'=0,\tau_G,2\tau_G,\dots}^{t'<t} W e^{-V({s}({q}(t'),t')/\Delta ...@@ -88,6 +88,9 @@ V({s},t)= \sum_{t'=0,\tau_G,2\tau_G,\dots}^{t'<t} W e^{-V({s}({q}(t'),t')/\Delta
This method ensures that the bias converges more smoothly. It should be noted that, in the case of well-tempered metadynamics, in This method ensures that the bias converges more smoothly. It should be noted that, in the case of well-tempered metadynamics, in
the output printed the Gaussian height is re-scaled using the bias factor. the output printed the Gaussian height is re-scaled using the bias factor.
Also notice that with well-tempered metadynamics the HILLS file does not contain the bias,
but the negative of the free-energy estimate. This choice has the advantage that
one can restart a simulation using a different value for the \f$\Delta T\f$. The applied bias will be scaled accordingly.
Note that you can use here also the flexible gaussian approach \cite Branduardi:2012dl Note that you can use here also the flexible gaussian approach \cite Branduardi:2012dl
in which you can adapt the gaussian to the extent of Cartesian space covered by a variable or in which you can adapt the gaussian to the extent of Cartesian space covered by a variable or
......
0% Loading or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment