Hi, I'll be happy if some one can help.
I have a large system containing of 17000 water molecules and 1000 lutidine molecules. I am simulating the mixture at different temperatures, T, close to the mixture's critical point. I want to investigate competition between entropy and enthalpy at different T. What is the easiest and fast way? I think of following ideas, 1- Just take a single lutidine and obtain free energy of salvation (from pure water) at different temperatures, T, moreover I have enthalpy from g_energy, so I can obtain entropy for each T. 2- obtaining entropy by g_cover and g_anaeig, and enthalpy from g_energy at each T. but this is hard because the system is very big. I tested and failed. are they good ways? Best regards -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
