I want to simulate mass diffusion process at low temperature and low pressure. Please let me know which simulation tool would be helpful to me in this case. If the simulation tool is openly available, it will be a great help to me,
Thanks in advance!!
There is no 'best MD software'. All have advantages and disadvantages.
I recommend you to check the literature of how other people have simulated similar cases like yours, then consider 2-3 MD packages before deciding.
@ Fernando I agree with your point, but for molecular diffusion,which can be used?
Any MD simulation software can be used to calculate diffusion. You will get atomic positions as a function of time, which can be analyzed later (in VMD, for example).
So that's why I said it depends on your system. What system you want to simulate? Just a few examples:
- LAMMPS and GROMACS are very general and free.
- NAMD is more protein-oriented.
- For zeolites and diffusion inside solids, RASPA is excellent.
- In my case, I like using HOOMD due to its high speed on GPUs.
So it all depends on your system.
You may consider AMBER and GROMACS. Both are good and widely accepted
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