[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.
Thanks,
Thomas Allen
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