i am a beginner in funnel metadynamics and I was following the paper published in nature protocols about FMAP titled: Ligand binding free-energy calculations with funnel metadynamics. i started doing a well-tempered funnel metadynamics for just 10 ns for a complex different than the one in the paper ( I know it is a very short duration but I was just trying the small trajectory with the analysis implemented in the FMAP tcl code). I was trying to plot a scatterplot between fps.lp and fps.ld with points color as funne.bias as shown in the attached image. As far as I understood from the paper, the ligand should not feel the potential bias when inside the funnel-shaped part, however, as can be seen in the image there are some points at the edge of the funnel with a funnel.bias not equal to zero. is this ok or should I increase alpha parameter a little bit?

Note: the binding site is at the surface of the protein and it is partly exposed to solvent.

the funnel shape with the protein is in the second image.

More Ibrahim M. Ibrahim's questions See All
Similar questions and discussions