[gmx-users] Restraining bilayer/water system
fsaadedi at staffmail.ed.ac.uk
Thu Mar 16 16:34:55 CET 2006
I have been trying to equilibrate a bilayer. I have been able to
restrain a bilayer in its own system using
in the topology file
define = -DPOSRES
in the steep, nvt and npt mdp files.
The problem occurs when I add water to the system and for some reason
when I just want to restrain the
the bilayer GROMACS doesn't recognise the posre.itp file even though it
becomes in the top.
#include "/home/tripos/lipid/dopc/minidopc/posre.itp" in water
This is the line I get when I run grompp:
cpp exit code: 256
cpp: too many input files
[tripos]dopc/minidopc$ Tried to execute: '/lib/cpp -I
-I/usr/local/share/gromacs/top -DPOSRES dopc.top > grompptByAm1'
So as a result it doesn't restrain the lipids in the simulation.
If anyone has any ideas on how to just restrain a lipids with water in
the system I would greatly appreciate them.
Membrane Biophysics Laboratory
Department of Veterinary Biomedical Sciences
College of Medicine & Veterinary Medicine
Royal (Dick) School of Veterinary Studies
University of Edinburgh
Edinburgh EH9 1QH
More information about the gromacs.org_gmx-users