RE: [gmx-users] question about the implicit walls

decompose in x and possibly also in y. Another option would be to use a slightly longer cut-off and a coarser grid. Or simply do not use separate PME nodes. Berk Date: Mon, 21 Sep 2009 15:09:13 +0200 From: qia...@gmail.com To: gmx-users@gromacs.org Subject: Re: [gmx-users] question about the

Re: [gmx-users] question about the implicit walls

HI Berk, Thanks for your reply! Questions related the implicit Walls. a) When I use PBC =xyz in combination with nwall=2, I get the following error            ERROR: walls only work with pbc=xy      But If I use pbc=xy, there is no periodic image in the Z direction, why should we use "wall_e

RE: [gmx-users] question about the implicit walls

Hi, Nearly all the information is in the mdp options page, but it is a bit concise. The only really missing information is that there is not cut-off for the wall. All atoms feel the force of one or both walls. The density is required to determine the interaction strength of the wall for the 9-3