Hi all, I have done two simulations following Justin's tutorial for biphasic systems one with cyclohexane-water and the other one with a protein in water phase that diffuses and comes to the cyclohexane-water interface at some points and stays there for the rest of simulation. When I calculate the surface tension as a function of time for cyclohexane-water system it fluctuates a lot but when I average it over the time of simulation it is giving me a reasonable value which matches with experimental one. But for the simulation that I have protein, it is again just giving me the surface tension of two liquids while I was expecting the surface tension to decrease upon protein adsorption at interface (this is the case experimentally, as the protein acts like a surfactant)? Does anyone have experience with such a system? any comments is much appreciated.
Here is what I am doing to get surface-surface tension g_energy -f energy.edr -s md.tpr -o surften.xvg selecting #Surf*SurfTen when asked Cheers James -- 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.
