[gmx-users] how to mimick explicit hydrogen bonding

ms devicerandom at gmail.com
Tue Oct 20 14:32:34 CEST 2009


I need to implement a FF which includes directional hydrogen bonding. It
seems however, to my understanding, that Gromacs has no simple way to
include an explicitly directional contribution. All I can find is that,
in standard force fields, h-bond terms are implicitly described by
coulombic and vdw interactions, but I am a bit puzzled by how these
terms are combined to give a directional interaction.

Can anyone give me hints on how to describe a directional
hydrogen-bond-like interaction?



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