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} displacement is a floating point number indicating the finite difference displacement for force (surface area derivative) calculations in units of Å.Important: this parameter is very dependent on sdens; e.g., smaller values of dpos require larger values of sdens. |