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 <[EMAIL PROTECTED]> 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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