"multivariate" in PLUMED+LAMMPS

[Philip Zhu]

Hello,

I'm using PLUMED with LAMMPS to run metadynamics in a 3-dimensional CV (drop 3-dimensional gaussian packet in CV configuration space). In lammps input, I have:

...

fix             pl all plumed plumedfile plumed.dat outfile p.log
...

and in plumed.dat, I have

...

METAD ARG=d1,d2,d3 PACE=500 HEIGHT=1.0 SIGMA=0.2,0.2,0.2 TEMP=298 BIASFACTOR=5 FILE=HILL LABEL=metad

PRINT STRIDE=10 ARG=d1,d2,d3 FILE=COLVAR
...

The output HILL file says:

#! FIELDS time d1 d2 d3 sigma_d1 sigma_d2 sigma_d3 height biasf
#! SET multivariate false
#! SET kerneltype gaussian

I'm concered about "multivariate false". Does this value affect something in the LAMMPS+PLUMED metadynamics simulation? If I want to run metadynamics with 3-dimensional, should I use multivariate=true? I have not been able to find any documentation on anything called "multivariate", if I need to set it, how should I set it?

Thanks

Xuanyu Zhu

[Carlo Camilloni]

You are already doing multi-dimensional metaD

Multivariate is associated with the adaptive gaussian algorithm (ADAPTIVE keyword)

_______

Carlo Camilloni

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