Hi.
In LAMMPS, the TIP4P water model can be used in both implicit and explicit forms in MD simulations. I would appreciate it if you could help me understand, for GCMC simulations with the TIP4P model, whether it is better to use the implicit model or the explicit model.
Hi,
IMHO, the choice of the water models only affects only the computational efficiency, and would not influence the sampling efficiency of GCMC simulations.
The LAMMPS doc page 10.4.6. TIP4P and OPC water models — LAMMPS documentation explains the difference between using explicit and implicit TIP4P water models in terms of computational efficiency and numerical stability. You may want to compare both approaches in your GCMC runs.
Cheers,
-Trung