dpos¶
This is the displacement used for finite-difference-based calculations of surface area derivatives. I know, this is a terrible way to calculate surface area derivatives – we’re working on replacing it with an analytic version. In the meantime, please use this parameter with caution. If anyone has code for a better method, please share!
The syntax is:
dpos {displacement}
where displacement
is a floating point number indicating the finite difference displacement for force (surface area derivative) calculations in units of Å.
Warning
This parameter is very dependent on sdens
(see sdens); e.g., smaller values of dpos
require larger values of sdens
.