diff

Specify the diffusion coefficients for each molecule in the system for a PB-(S)AM Brownian dynamics calculation.

diff {type} {dTrans} {dRot}

type

a string indicating the molecule dynamics type

stat

Stationary.

rot

Object is fixed but rotates

move

Object moves and rotates.

dTrans

Translational diffusion coefficient in units of Ų ps^-1. Used only with the move keyword.

dRot

Rotational diffusion coefficient. Used with the move and rot keywords.

Note

The order of these keywords is expected to be identical to the order of the molecules in the READ section.