CHARMM Development Project Forums User Discussion & Questions General Chemistry Discussions alcohol hdrogen bonds with itself

Hi,

I recently defined alcohol topologies using existing Glycerylphosphorylcholine topology. While running MD with GBSW solvation, I noticed alcohols forming hydrogen bonds with themselves. For eg: In Glycerol (CH2-OH -- CH-OH -- CH2-OH), the first -OH hydrogen bonds with oxygen of second -OH. Is this possible with explicit solvation ? Have anyone else noticed this kind of hydrogen bonding ? I used a distance cutoff of 2.4 A for defining hydrogen bonds.

Thanks

Most implicit solvent models seem to be tuned to protein behavior, and do a rather poor job with molecules (ethers, polyols, carbohydrates) whose solution structure depends on explicit solvent interaction.