We have shown that Flying Gaussian and free energy surface reweighting can work together. See proof in the article
P. Křìž, Z. Šućur & V. Spiwok: Free Energy Surface Prediction by Flying Gaussian Method: Multi-System Representation.
Journal of Physical Chemistry B accepted (2017) http://dx.doi.org/10.1021/acs.jpcb.7b09337.
Well-tempered version of Altruistic metadynamics was published. Well-tempered MPI-based Altruistic metadynamics
Plumed hack can be found here: MetaD.cpp. Compile with Plumed 2.2.0 and use with
WALKERS_MPI ALTFACTOR=0.5 ALTTYPE=4. The parameter ALTFACTOR controls the the factor α, i.e. the "degree of altruism".
Higher bias factor values must be used compared with conventional well-tempered metadynamics (typically the value of conventional bias factor multiplied by the number of walkers).
ALTTYPE=4 means that for two walkers and HEIGHT=1.0 a hill of height 1.5 is added to "own" system and 0.5 to the other system.
ALTTYPE=3 means that for two walkers and HEIGHT=1.0 a hill of height 1.0 is added to "own" system and 0.333333 to the other system.
ALTTYPE=2 and ALTTYPE=1 are experimental.
Close structure algorthm for fast (R)MSD calculation in path and property map CVs was published together with
Jana Pazurikova, Maria Simkova and Ales Krenek. We are working on implementation to the official Plumed.
New version of Metadyn View and revised web site is provided at metadyn.vscht.cz.
Flying Gaussian Plumed hack can be found here: MetaD.cpp. Compile with Plumed 2.2.0 and use with PACE=1 WALKERS_MPI FLYING_GAUSSIAN.
PACE controls the rate of hill moves (PACE=1 means move in every step). Free energy surface can be obtained from the COLVAR file.
Our new "Flying Gaussian" sampling enhancment method has been published in JCTC.
Flying Gaussian uses multiple walkers similarly to multiple walker metadynamics. Each walker is associated with one Gaussian bias potential
hill, which moves together with CV evolution. When multiple walkers accumulate in one minimum they are repulsed by their Gaussians.
New video demonstrating altruistic metadynamics is available at Youtube.
We would apreciate any feedback regarding our metadynamics viewer MetadynView.
Please find few minutes to fill a
We have published a study presenting altruistic metadynamics.
This variant of multiple walker metadynamics makes it possible to simulate chemically different systems and to predict
their free energy surfaces. You can add this MetaD.cpp file to Plumed 2.2 and compile. Altruistic
metadynamics can be used as a multiple walker metadynamics with WALKERS_MPI=off (WALKERS_MPI=on in progress) and with