Peptides

Collagen Triple Helix

Collagen triple helix in vacuum

(provided by Markus Buehler)

Note: the required 'collagen.itp' file can be generated using the martinize script

Toy peptide

The toy peptide contains all amino acids.
Half of the peptide is helical, the other half beta strand.
Equilibrated at T=300K, P=1 bar.
System composition: 1 peptide, water 1538.

toypeptide.gro
toypeptide.mdp
toypeptide.top
toypeptide.itp

Amyloid Fibrils

(provided by Jesper Sorensen)

Equilibrated at T=300K, constant pressure P=1 bar.
System size: 27 hiAPP (human islet amyloid polypeptide) fibrils,  59271 waters

fibril.gro
fibril.mdp
fibril.top
fibril.itp