[gmx-users] Crystal Surfaces in GROMACS

tca1 tca1 at rice.edu
Wed Oct 31 21:42:34 CET 2018

I've been trying to find out if there are any tutorials on simulating  
crystals (specifically crystal surfaces) using GROMACS; most of the  
tutorials I can find online seem to focus on finite-sized biomolecules  
and I don't know how the topology and run parameters would change with  
periodic surfaces.

For context, I'm interested in studying some aspects of polymer  
behavior at solvent-surface interfaces, and a 2D crytalline surface  
seems like the most direct way to model this, but if there's a  
different way of representing such interfaces in GROMACS, I'd also be  
interested in pursuing that approach.

Thomas Allen

More information about the gromacs.org_gmx-users mailing list