Dear all,

I want to keep the given solute concentration in the source and sink region, during the NEMD simulation process.

I’m going to use to regularly performe Monte Carlo move of exchanging molecule identity between solvent A and the solute in the source region and that between solvent B and solute in the sink region.

the setting below:

fix 1 source gcmc 100 0 100 0 3456543 $t 0 1 region source group c mol Cmol

fix 2 sink gcmc 100 0 100 0 3456543 $t 0 1 region sink group c mol Cmol

I am not sure which solutions works and better. It would be appreciated if you could provide any suggestions. Thanks

With Regards !


I suggest you don’t try to do many new things at once. Instead, proceed step by step, checking the results of each step before attempting the next thing. For example:

  1. Run GCMC for solute in pure A (equilibrium GCMC-MD)

  2. Separate source and sink regions (non-equilibrium GCMC-MD)

  3. Repeat 1 and 2 for pure B

  4. Simulate A and B, with interface, maybe with solute diffusing, but GCMC

  5. GCMC source in A region, GCMC sink in B region