Feature request: A colvar to track the SASA of a group of atoms.

[norman-geist]

It would be useful to have a CV to measure and track the solvent accessible surface are of a selected group of atoms, e.g., to track the binding and hence blockage of proposed epitopes during enhanced sampling protocols.

[jhenin]

Hi Norman,
This would be nice indeed. These are non-trivial calculations, so we'd need volunteers to work on the implementation. If you are willing to help, that's great.
Until then, note that such a coordinate already exists in Plumed, so depending on your requirements, you might be able to achieve what you want that way.

[YYYYYunsen]

I'd like to try. I am a first-year phd student from TCBG in UIUC and would like to learn the systematic development progress of Colvars with C++.

[giacomofiorin]

Hi @YYYYYunsen thanks for your interest! As a starting point, take a look at the colvar::cvc and its derived classes
https://colvars.github.io/doxygen/html/classcolvar_1_1cvc.html
The corresponding source files are colvarcomp_*.cpp: what do you think? Does it look sufficiently well documented?