Haohao Fu

@christos-efthymiou You can find a detailed tutorial here (https://www.nature.com/articles/s41596-021-00676-1). Regarding your problem, I think that you were opening BFEE2Gui.py using a different Python environment than the one with PySide2.

> @christos-efthymiou BFEE2 is not a VMD extension. It only calls VMD to parse CHARMM-formatted files.

> I also wanted to ask about how to use BFEE to calculate the free binding energy of a protein-protein interaction. When I open the GUI, I do not see...

> Thank you for the clarification. In my case, as I would like to calculate the binding energy between two protein chains, do I just randomly assign one chain to...

> This is probably an Python installation issue. See for example https://stackoverflow.com/questions/65550077/python-winerror-193-1-is-not-a-valid-win32-application

> Hi @HanatoK > > 1. The Linux distribution that you run BFEE2 on; Cent OS 7 > 2. The Anaconda version; 3.7 > 3. The way (conda or pip)...

> I am getting the same error if i install with pip install Did you want to say that you were getting the same error if you install with **conda**?

@bhavranek protein-protein calculation is not implemented. However, you can start from the inputs generated for protein-ligand, and then modify the Colvars configurational files according to https://doi.org/10.1021/ct400273t.

Hi @bhavranek , The new integrator is not compatible with Colvars. I am afraid you must remove "CUDASOAintegrate on" in your conf file. Good luck, Haohao

Hi @jhenin , I just read your excellent λ-ABF paper and then found this PR. I can't wait to give it a try. Is there any guide about how to...