Suggestion to simulate an evaporation process

rpestana94

Hi professors

I want to simulate a droplet evaporation, in this case the droplet only have two organic molecules in their composition, let say molecule A and B, where for each molecule of A there are 12 of B. It supposed that molecule A should evaporate and molecule B form a crystal. So at the end I should get only B molecules.

I was thinking to build the system using packmol and then running a simulation in gromacs, in a big box, hopefully I will see how the B molecules come closer meanwhile A molecule go far from B molecules (like evaporation).

I don't know if that is feasible or maybe I need to use another software like lamps.

Thanks in advance for any suggestion you can give.

sobereva

GROMACS is very suitable for this purpose. No reason to change to Lammps, because GROMACS is much faster, and has much more users.