[gmx-users] Resources on simulation walls

2012-03-10 Thread Andrew DeYoung
Hi, Only if you have time, do you know of any resources that explain the concept of a Gromacs wall, which seems related to 2-D Ewald summation? In the Gromacs 4.5.4 manual, the parameters related to walls are described on page 182, and also on

Re: [gmx-users] Resources on simulation walls

2012-03-10 Thread Francesco Oteri
Hi Andrew, at http://manual.gromacs.org/online/mdp_opt.html#nl the manual says: Without walls or with only one wall the system size is infinite in the z direction. Therefore pressure coupling or Ewald summation methods can not be used. These disadvantages do not apply when two walls are used