[gmx-users] About "Invalid order for directive atomtypes"

[Hans Martin Senn]

Hi Alan

On 16 Jul 2008, at 18:35, Alan wrote:
> Hi Hans,
>
> Bottom line, when faced this problem, is:
>>>>>> #include "ffamber03.itp"
>>>>>> ; Include chain topologies
>>>>>> #include "topol_A.itp"
>>>>>> #include "topol_B.itp"
>>>>>> #include "topol_FAD.itp"
>>>>>> #include "topol_ZTRP.itp"
>
> Always put your ligand itp right after #include "ffamber03.itp" (or
> whatever forcefield), i.e, never after chains topologies.

Just to clarify: This works only if topol_FAD.itp (the only one  
containing [ atomtypes ]) goes first! It fails if any molecule itp  
(protein chain OR other ligand) is included before.

Cheers
Hans

> This always worked for me. But you have a point, from the manual I was
> expecting it to work no matter the order. Bug?
>
> Cheers,
> Alan

.......................................................
Dr. Hans Martin Senn
Lord Kelvin/Adam Smith Research Fellow

E-mail: senn at chem.gla.ac.uk
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