I would like to study properties of transport of some ions, and I found out that DCV-GCMD is a good way of simulating my system. However, in previous papers, I failed to find the simulation package people where using (it might have been an in-house code, but it's not precised).
Does anyone have suggestions on that ?
Hi Pauline,
Hope you're doing well. Regarding the DCV-GCMD method, you can use the LAMMPS code by combining the fix gcmc (for insertions) and the fix NVT (for the dynamics). An attention may be paid to the insertion region which must be far enough from the region where physical properties are calculated so that the fluid dynamics is not altered. I suggest you to take a look at my Ph.D thesis manuscript where the implementation of the method is well explained. You can also find answers and a DCV-GCMD LAMMPS template on this Lammps-users forum:
https://lammps.sandia.gov/threads/msg50910.html
Hope this can help.
Regards,
Fouad
Hey Fouad,
Thank you so much for your answer. That actually really really helps :)
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