Hi, I would like to post a question about simulating with "Walls" in gromacs and using the Martini force field. The question is very simple. I am trying to simulate a simple box of water molecules with pbc=xy and walls at z=0 and z=z_box. I use Berendsen T-coupling and no pressure bath. I am trying:
pbc=xy nwall =2 wall_atomtype = C1 C1 (C1 are the alkane carbons defined in the martini force field file) wall_type = 9-3 wall_density = 110 110 wall_r_linpot = 1 and all what I have is that the initial box of water molecules breaks in two pieces that separate each other in the z-direction. The same result (or a segmentation fault) is obtained by using 10-4 o 12-6 LJ potentials, large wall_r_linpot values, other values of wall_densities, so I think that the problem is with the wall_atomtype. I tried the water bead (W) instead, and segmentation fault is obtained. thank you very much in advance, Ramon -- 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.