[gmx-users] Including a position restraint file
leafyoung81-group at yahoo.com
Sat Aug 13 15:36:58 CEST 2005
Bob Johnson wrote:
>I am trying to include a restraint file in my simulation. Here's a copy of my
>;Include force field files
>;Include molecule topologies
>#include "cnt_26_0.itp" ;nanotube topology
;Position restraints on nanotube
>#include "ssdna_nopairs.itp" ;ssdna topology
>#include "water.itp" ;water topology
[ system ]
>[ molecules ]
>;Molecule name Number of molecules
>Grompp gives errors when I have the include statement in the position as shown.
>Fatal error: [ file "posre_nanotube.itp", line 8 ]:
>Atom index (4) in position_restraints out of bounds (1-3)
You were actually putting the restraints on the water.
>I have 2080 atoms in my nanotube. Where do I put the include statement?
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