Hello, I would like to create a simulation box to study the aqueous solution of glycine.
1. What are the steps to create a periodic simulation box with 1200 molecules H2O and 72 molecules of glycine and have the following conditions: isotropic ensemble T=300k, p=0.1MPa, relaxation time 0.1ps (T) and 1ps (P), and a time step of 1fs. cut off radius of 12A?