[gmx-users] Calculating Contact Surface Area in one Graph

Sebastian Muraru sebastian.muraru at grabtop.upb.ro
Tue Dec 18 20:33:59 CET 2018

Hi there!

I am a Masters student trying to figure things out. I am trying to calculate the contact surface area between two molecules. I am aware of the classic formula, which is CSA = (SASA(complex) - (SASA(molecule1) + SASA(molecule2) ) ) divided by 2 and I am aware that we can make graphs for each of these terms using gmx sasa. However, if I want to make a CSA graph how do I "jump" from knowing how to make the 3x SASA graphs and combine them into one graph?

Thank you a lot!

More information about the gromacs.org_gmx-users mailing list