Fig. 9
From: Ensemble completeness in conformer sampling: the case of small macrocycles
Histograms of percentages of intramolecular hydrogen bonds (0 to 3 IMHB, top x-axis labels) for the conformers of molecules 1 to 7 (bottom x-axis labels) as derived from five MD simulations at 300Â K with five different starting coordinates in different media; blue bars for neutral compounds in SPC water, red bars for positively charged compounds in SPC water, green bars for neutral compounds in CHCl3; a MD snapshots; b post-optimized MD snapshots; c BEST conformers; d PMM conformers; e CONF conformers