This repo is designed to give initial files to perform Funnel metadynamics as described in the paper Resolving the problem of trapped water in binding cavities: prediction of host–guest binding free energies in the SAMPL5 challenge by funnel metadynamics (https://link.springer.com/article/10.1007/s10822-016-9948-6)
This repo is mainly compatible with Plumed 1.3 (request: will be great if someone wants to make a Plumed 2.6 compatible version of this repo)
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Inside Create funnel folder you will find a .py file which will produce a funnel restraint using user defined variables and will outpout a .dat file. which can be used with Plumed 1.3
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The folder 1D funnel metadynamics contains example inputs to run funnel metadynamics for host-guest system.