Hi,
I would use a flat-bottomed position restraint in Z-direction for this
purpose, see the Gromacs manual.
Cheers,
Jochen
Am 25.02.18 um 10:17 schrieb Adriano Santana Sanchez:
Hi,
I am trying to run a SLAB of water with a solute and I want to put a wall
on the z axis edge.
My problem is how to define *wall_atomtype *in the topology file or in the
.itp
I am using oplsaa.ff force field with SPC/E water.
This is a section of the .mpd:
Neighborsearching and short-range nonbonded interactions
cutoff-scheme = verlet
nstlist = 1
ns_type = grid
pbc = xy
nwall = 2
*wall_atomtype = W1 W2*
wall_type = 10-4
wall_r_linpot = -1
wall_density = 5 5
wall_ewald_zfac = 3
ewald_geometry = 3dc
rlist = 1.2
-----------------------------------
ERROR 1 [file topol.top, line 45]:
Specified wall atom type W1 is not defined
ERROR 2 [file topol.top, line 45]:
Specified wall atom type W2 is not defined
Thanks,
Adriano
--
---------------------------------------------------
Dr. Jochen Hub
Computational Molecular Biophysics Group
Institute for Microbiology and Genetics
Georg-August-University of Göttingen
Justus-von-Liebig-Weg 11, 37077 Göttingen, Germany.
Phone: +49-551-39-14189
http://cmb.bio.uni-goettingen.de/
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