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 Å2 ps-1. Used only with the
move
keyword.dRot
Rotational diffusion coefficient. Used with the
move
androt
keywords.
Note
The order of these keywords is expected to be identical to the order of the molecules in the READ section.