Hello,

I am calculating the LOCAL Q6 Steinhardt parameter in order to bias my simulation of the crystallization of paracetamol molecules, I am using gromacs + plumed for simulation and biasing respectively.

The LOCAL_Q6 seems almost the perfect CV for my system but it is very inefficient to calculate in plumed and the simulation will take more than 5 months to finish on my high-performance cluster which obviously not ideal hence I am looking for ways to optimize my LocalQ6 calculation in plumed or in any other software available.

Any idea and help regarding this is appreciated :)

(I have attached my plumed.dat files and MDP file for further analysis)

Thanks :)