[gmx-users] Including a position restraint file
Bob Johnson
robertjo at physics.upenn.edu
Fri Aug 12 23:36:55 CEST 2005
Hello everyone,
I am trying to include a restraint file in my simulation. Here's a copy of my
topology file
; Biosensor
;Include force field files
#include "ffbiosensor.itp"
;Include molecule topologies
#include "cnt_26_0.itp" ;nanotube topology
#include "ssdna_nopairs.itp" ;ssdna topology
#include "water.itp" ;water topology
;Position restraints on nanotube
#ifdef POSRES_NANOTUBE
#include "posre_nanotube.itp"
#endif
[ system ]
;Name
Biosensor
[ molecules ]
;Molecule name Number of molecules
cnt_26_0 1
ssdna 1
water 124
Grompp gives errors when I have the include statement in the position as shown.
It says:
Fatal error: [ file "posre_nanotube.itp", line 8 ]:
Atom index (4) in position_restraints out of bounds (1-3)
I have 2080 atoms in my nanotube. Where do I put the include statement?
Thanks,
Bob Johnson
More information about the gromacs.org_gmx-users
mailing list