Hi, we're running simulations of a water slab sandwiched by vacuum (ca. 2k waters, 3x3x12 nm^3 box) in NVT and look at the pressure tensor. We are surprised to find that the kinetic energy is equivalent (within statistical uncertainty) for x and y dim(parallel to the interface) but not in z dim. This appears to violate the equipartition theorem?
This is gromacs 3.0 and 4.0 using berendsen thermostat. Alex _______________________________________________ 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/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/mailing_lists/users.php
