[gmx-users] Periodic Boundary Condition in evaporation of droplets

Dear All, I just had a question regarding using the PBC for evaporation of clusters. Due to PBC the evaporated molecules again come back to drop (re-condensation). For me such a process is physically meaning less. Shall I ask a question from GMX users about this issue. How we can eliminated

Re: [gmx-users] Periodic Boundary Condition in evaporation of droplets

If you don't want to simulate your droplet in a perfect vacuum then in most MD codes you have to use either PBC or walls. There are advantages and disadvantages to both. I'm not an expert but in my opinion PBC make more physical sense than walls provided the box is sensibly chosen, *however*,

Re: [gmx-users] Periodic Boundary Condition in evaporation of droplets

Dear Richard, Thanks for your reply and comments. To be honest, I have read the couple of papers about the evaporation of droplets using PBC. There are controversial discussions on this question how to evaluate size of box so that PBC issue can be eliminated. While some author believe that size