[gmx-users] invalid order for directive position restraints
dmobley at gmail.com
Tue Apr 24 20:52:34 CEST 2007
This usually means the sections in your topology file are not iin the
correct order. In particular it is not happy with the order of
something in FE.itp, probably the position restraints section.
On 4/24/07, S O N A L I <sonalipriyadarshini at gmail.com> wrote:
> 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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