I am trying to simulate a peptide inside a nanotube and using isotropic pressure coupling for the system. The nanotube is immersed in a cuboidal box of water and aligned along the z direction of the box.
The XX, YY components of the stress tensor are about ~570 bars and the ZZ component is about -1179 yielding a total pressure of about 2 bars whereas my set pressure is ~1.01325 bars. Is this okay or should I be using semiisotropic coupling? -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
