On 15.10.2014 06:06, Cai wrote:
I am trying to simulate 2-d liquids interacting with simple potential like Lennard-Jones potential. Can it be done by specifying "pcoupletype = semiisotropic" in the .mdp file? I mean enforcing a normal pressure in x-y direction while very high pressure in z direction to constrain the motion in z.
You have a lot of problems to solve when emulating 2D from 3D, eg. - periodicity - self-interaction of the pair-force - particle/wall-interaction (if using walls) and more.
Or do I need to define walls in the z direction? Does anyone have similar experience? Your help are highly appreciated!
I'd think it's not possible or you have a pseudo-2D which looks like 2D but isn't. Here, http://www.ph.biu.ac.il/~rapaport/websim/moldyn2d.html is probably all you'll need for that. Click on the colored dots! Regards M. -- 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.
