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  1. Funnel maker is a set of scripts that sets up funnel metadynamics simulations for protein-ligand binding with PLUMED and OpenMM.

    Jupyter Notebook 1

  2. Jupyter Notebook

  3. openmm Public

    Forked from openmm/openmm

    OpenMM is a toolkit for molecular simulation using high performance GPU code.


  4. Forked from michellab/BioSimSpace

    Code and resources for the EPSRC BioSimSpace project.


  5. Run and input files for the fun-metaD and fun-RMSD simulations described in "Efficient collective-variable based absolute binding free energy calculations for fragments". DOI:XXXX


39 contributions in the last year

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Contribution activity

November 2021

Created an issue in essex-lab/grand that received 3 comments

'No ghost water molecules left' error

I'm using the equilibration protocol from the BPTI example, with two UVT and NPT simulations, to equilibrate one of my systems. I'm getting a strange

Opened 1 other issue in 1 repository
essex-lab/grand 1 closed

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