Dear Axel,
Thanks for your reply. Sorry for my careless, and the input script have attached. I have investigated GCMC three years, and got good results using pressure and fugacity_coeff, which calculated from PR-EOS. But, some reviewers would query the application of EOS and suggest to get chemical potential from Widom or FEP. In fact, I have been studying the Widom or FEP for a long time. Widom insertion method have been realized in lammps, but I found it is invalid under high pressure. So, I turned to FEP method. I have read many text books like Understanding molecular dynamics carefully, but I can not get substantial help from them. This is the second time I have asked this question in lammps mail-list, I really hope you can give me some suggestions that can help me truly, even some useful papers or text books. Thank you very much!
Best regard.
Dongbo Wang
in.fep (2.45 KB)