Example OpenMM script for running funnel metadynamics on a host-guest system in vacuum. DeltaF typically converges in 20 ns, which on my laptop GPU completes in 30 min, at 980 ns/day. If you do not have CUDA installed, try using 'OpenCL' or 'CPU' as platforms for OpenMM simulations.
Included analysis.ipynb for how to visualise the results and analyse the simulation.
Hello,
Thank you for this great repo. I'm trying to run a funnel metadynmics simulation with this method. I followed your tutorial to create a plumed file for my system and run the simulation. My FES plot doesn't look correct. I upload my scripts here and would be grateful for any insight you can provide.
Thank you,
Nazanin
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