Software & Code
Metadynamic Electron Microscopy MetaInference (MEMMI)
https://github.com/fbrotzakis/MEMMI
Plumed example:
PBMETAD ...
BIASFACTOR=56 HEIGHT=0.3 PACE=200 WALKERS_MPI LABEL=pb GRID_WSTRIDE=10000 SIGMA=1000 ADAPTIVE=DIFF
ARG=CV1,CV2,CV3
SIGMA_MIN=value_min1,value_min2,value_min3
SIGMA_MAX=value_max1,value_max2,value_max3
GRID_MIN=grid_value_min1,grid_value_min2,grid_value_min3
GRID_MAX=grid_value_max1,grid_value_max2,grid_value_max3
FILE=../HILLS_CV1,../HILLS_CV2,../HILLS_CV3
GRID_WFILES=../GRID_CV1,../GRID_CV2,../GRID_CV3
...
EMMI ...
ARG=pb.bias REWEIGHT
LABEL=gmm NOPBC TEMP=310.0 NL_STRIDE=100 NL_CUTOFF=0.01
ATOMS=protein-h GMM_FILE=../iapp.dat
# the larger the number the softer the contribution of the EM data
SIGMA0=5.0 SIGMA_MIN=0.05 DSIGMA=0.1 RESOLUTION=0.42 NOISETYPE=GAUSS
OPTSIGMAMEAN SIGMA_MEAN0=2.0
AVERAGING=200 WRITE_STRIDE=10000
...
Dynamically Optimized Collective variables
https://github.com/fbrotzakis/PLUMED2_TICA
AlphaFold-IDP
https://github.com/vendruscolo-lab/AlphaFold-IDP