Hi everyone, When I use gmx energy to extract pressure for stress calculation from .edr file, I see those options: 15.PRESSURE, ..., 33.PRESS-XX, 34.PRESS-XY, 35.PRESS-XZ, 36.PRESS-YX, 37.PRESS-YY, 38.PRESS-YZ, 39.PRESS-ZX, 40.PRESS-ZY, 41.PRESS-ZZ.
1. What is the relation/difference between PRESSURE and PRESS-XX,...,PRESS-YY,...,PRESS-ZZ? Or how to calculate PRESSURE from other options? 2. Does PRESSURE represent von Mises stress in the system? What is exactly or what causes the pressure/stress that we can output? 3. If I have a phospholipid bilayer in water solvent (72 POPC molecules in the solvent of 9400 H2O molecules), does the output pressure/stress include the stress caused by the solvent (water molecules) or not? In other words, which molecules are included for the pressure/stress calculations (both bilayer and the water solvent, or just the bilayer)? Thank you very much for your help. Best regards, Anh Vo -- 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.