Dear All,
I have packed a periodic cell with polymer and solvent molcules.After performing geometry optimiziation and NPT run,I wish to add a few more solvent molecules using Amorphous packing task.Is it required to perform geometry optimization after I add the solvent into the existing structure?
Can we proceed directly with the dynamic run?
I have packed a periodic cell with polymer and solvent molcules.After performing geometry optimiziation and NPT run,I wish to add a few more solvent molecules using Amorphous packing task.Is it required to perform geometry optimization after I add the solvent into the existing structure?
Can we proceed directly with the dynamic run?
