Hi, 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? thanks! m. _______________________________________________ gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
