[gmx-users] About "Invalid order for directive atomtypes"
Hans Martin Senn
senn at chem.gla.ac.uk
Wed Jul 16 20:57:33 CEST 2008
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.
> This always worked for me. But you have a point, from the manual I was
> expecting it to work no matter the order. Bug?
Dr. Hans Martin Senn
Lord Kelvin/Adam Smith Research Fellow
E-mail: senn at chem.gla.ac.uk
Direct line: +44 (0)141 330 6574
Fax: +44 (0)141 330 4888
Department of Chemistry
Joseph Black Building
University of Glasgow
Glasgow G12 8QQ
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