Hello, I have a question about calculating the surface tension for the water-lipid interface of a lipid bilayer. After an MD run, I can use my .edr file and g_energy to calculate the surface tension. I believe that the surface tension is calculated something like gamma = (Pzz-(Pxx+Pyy)/2)/L. I was wondering though, is the pressure tensor and hence surface tension calculated over the entire simulation box? I would assume so, since I did not specify any molecules. To find the water-lipid surface tension, would I not need to sum over only the molecules at the surface? Would this be do-able in Gromacs? Would I have to write something separate to do this? In my coordinate file, I have DPPC atoms, solvent atoms, and other atoms (those that make up the head group ie O,N etc.). Could I just make an index group that is not DPPC and not Solvent, and sum over those atoms?
Thanks, Mike Tomasini _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php