XTB Peptides; implicit membranes

[jarvist]

Some initial work using the built-in metadynamics to fold peptides here:
https://github.com/Frost-group/Nornour/blob/main/0008-XTB-peptides/xtb_peptides.sh

[jarvist]

Here I was,

# Vaguely following protocol in
# Quantum chemical molecular dynamics and metadynamics simulation of aluminium
# binding to amyloid-β and related peptides
# James A. Platts 
# Published:05 February 2020
# https://doi.org/10.1098/rsos.191562

https://doi.org/10.1098/rsos.191562

XTB documentation: https://xtb-docs.readthedocs.io/en/latest/mtd.html