[gmx-users] invalid order for directive position restraints

S O N A L I sonalipriyadarshini at gmail.com
Tue Apr 24 13:42:00 CEST 2007

hi everybody,
i am working on melenin binding complex while trying to run my simulation i
had been getting some problems with the ligand portion.so what i did is i
had run prodrg for hetatoms BCT and 3ID and for FE i used pdb2gmx. and i
merged all the gro files obtained and for the topology files i did some
alterations like i gave statements like
  Include forcefield parameters
#include "ffG43a1.itp"
#include "FE.itp"
#include "BCT.itp"
#include "3ID.itp"
#include "HOH.itp"

[ moleculetype ]
; Name            nrexcl
Protein_A           3
FE                  2
BCT                 4
3ID                15
HOH               216
 but now when i tried to run the grompp step i get an fatal error
Invalid order for directive position_restraints, file ""FE.itp"", line 6
any suggestions would be appreciated.
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