Hi experts,
I heard we can use Grand Canonical Monte Carlo (GCMC) or a combination of other ensembles and techniques like a third-party plugin or script by modifying the source code. Also, maybe the NVT ensemble can serve as a starting point for µVT simulation and then use a technique like semi-grand canonical Monte Carlo or Gibbs ensemble Monte Carlo, both of them require significant modifications to the simulation protocol and possibly the source code.
If there is a straightforward method, please tell me.
Best regards,
S.Ziaei
LAMMPS software has this feature implemented through the gcmc fix. Use it with the NVT ensemble (fix nvt) and it will preform random swapping of atoms with an imaginary reservoir according to the specified input. https://docs.lammps.org/fix_gcmc.html
and next?
i have to use µVT ensemble!
it seems all of molecular simulation software doesn't support µVT ensemble.
Jyri Kimari
Soroush Ziaei Using the gcmc fix with the nominal nvt fix in LAMMPS will create a µVT ensemble. From the documentation:
"If used with the fix nvt command, simulations in the grand canonical ensemble (muVT, constant chemical potential, constant volume, and constant temperature) can be performed."
thanks a million Jyri Kimari for your response;
and now I have an idea about running molecular simulation in µVT ensemble by implementing the GOMC-WSU/py-MCMD project on GitHub. This Python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles.
- Link: https://github.com/GOMC-WSU/py-MCMD
So, i think by running NAMD_GOMC.py script, the simulation would be finished correctly, doesn't it?
Soroush Ziaei The Python code you link does suggest that it can run a GCMC simulation, and I get the impression this means the same thing as a µVT ensemble. If you are already familiar with NAMD and/or Python, this may be a better option for you than LAMMPS.
Jyri Kimari
i have attached this conversation link to the NAMD Mailing List with some details to make sure whether this method is usable or not.