Acclerating only a part of the ligand

[kellegra]

Hi there,

is it actually possible to only accelerate a part of the ligand? I have a relatively long ligand buried in a kind of tunnel in the protein. It looks like, that a polar interaction on one end of the ligand leads to overestimating the residence time. The ligand is sometimes "rotating" in the tunnel and forces the binding pocket to open in a unlikely way.
Now I would like to only accelerate the end with the polar interactions, to see, what influence this would have on the residence time and the exit path as well.

Best regards,
Gerald

[BerndDoser]

From a technical point of view this should be possible be defining a new group in the idx-file and use it instead of the whole ligand group.