Is it possible to calculate free energy perturbation (fix adapt/fep) for the solidification/crystallization of metal like Cu, Al etc. If yes, then please help me to write fix adapt/feb and compute command for Cu.
thanks
Regards
Sunil
Is it possible to calculate free energy perturbation (fix adapt/fep) for the solidification/crystallization of metal like Cu, Al etc.
i suggest you search the published literature to find, whether this has been done before, independent of the MD code and then - if you find examples - try to apply the technical description of how the study was done to LAMMPS. this would be the point to contact the list again, in case you have questions that go beyond what is described in the documentation and tutorials.
i would also suggest, if you have not done that already, to first familiarize yourself with the overall procedure of FEP calculation or similar calculations.
axel.