Water surfaces of different box shapes that Gromacs can generate.
The solute is an extended [KIGAKI]3 peptide.
Box volumes of different box shapes for the three [KIGAKI]3 conformations.
The minimum solute to wall distance was 10 Ångstrom.
Volumes are reported in nm3.
box shape
extended
bend
collapsed
triclinic
122.38
94.22
70.17
cubic
637.26
313.18
112.86
dodecahedron
450.61
221.45
79.81
octahedron
490.56
241.09
86.88
Number of atoms in the simulation box with different box shapes for the
three [KIGAKI]3 conformations.
The minimum solute to wall distance was 10 Ångstrom.
