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Funnel maker is a set of scripts that sets up funnel metadynamics simulations for protein-ligand binding with PLUMED and OpenMM.
Forked from openmm/openmm
OpenMM is a toolkit for molecular simulation using high performance GPU code.
Forked from michellab/BioSimSpace
Code and resources for the EPSRC BioSimSpace project.
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
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
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