Funnel. metadynamics using openMM and plumed plugin

[Mrinal Shekhar]

Hello

I am trying to use openMM+plumed patched using conda recipe, to perform the Funnel meta dynamics. Here, is the code block that I am using:

script = """

RESTART

lig: COM ATOMS=52444,52445,52446,52447,52448,52449,52450

fps: FUNNEL_PS REFERENCE=ionized.pdb LIGAND=lig ANCHOR=21766 POINTS=0.1464,0.0159,-0.0323,0.1062,0.228,-0.9214 

FUNNEL ARG=fps.lp,fps.ld ZCC=0.48 ALPHA=1.00 RCYL=0.5 MINS=0.2 MAXS=0.6 KAPPA=100 NBINS=500 NBINZ=500 FILE=BIAS LABEL=funnel

METAD ARG=fps.lp SIGMA=0.1 HEIGHT=0.6 PACE=100 TEMP=300 BIASFACTOR=40 GRID_MIN=-1.5 GRID_MAX=3.0  CALC_RCT RCT_USTRIDE=5000 LABEL=metad

LOWER_WALLS ARG=fps.lp AT=0.0 KAPPA=1000 EXP=2 OFFSET=0 LABEL=lwall

UPPER_WALLS ARG=fps.lp AT=2.0 KAPPA=1000 EXP=2 OFFSET=0 LABEL=uwall

"""

 However, I get the following error:

PLUMED: I cannot understand line: FUNNEL_PS LABEL=fps REFERENCE=ionized.pdb LIGAND=lig ANCHOR=21766 POINTS=0.1464,0.0159,-0.0323,0.1062,0.228,-0.9214

PLUMED: Maybe a missing space or a typo?

Plumed version is plumed 2.7.0

 I am wondering if the plumed patched with openMM has funnel metadynamics capabilities.

Mrinal

[Michele Invernizzi]

Hello Mrinal,

I think the problem is that the plumed version on conda-forge does not support modules such as the funnel module.

See here:

Notice that binaries are only available for Linux and MacOS and that they have a limited number of features. In particular, they do not support MPI and do not include optional modules.

I am afraid that if you want to use plumed modules you have to install and configure plumed and plumed-openmm "manually".

Best,

Michele

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