[gmx-users] Running MD simulation with Multiple ligands

[Justin Lemkul]

On 10/26/17 2:08 AM, Chamikara Herath wrote:
> I need to run a MD simulation with two ligands
>
> 01. Natural Substrate (GTP)
> 02. Allosteric drug candidate bounds closer to the substrate binding pocket.
>
> single itp file was created , combining both ligands using Swiss pharm for
> CHARMM force field.
>
> I am unable to continue from the add ion step because the following error
> message always happens when grompp is tried to run
>
>
>
>
>
>
>
> *Fatal error:Syntax error - File gtp_bergenin.itp, line 7Last line read:'[
> atomtypes ] 'Invalid order for directive atomtypes*
> I am following the following tutorial
> GROMACS TutorialProtein-Ligand Complex
>
> *Justin Lemkul*
> *Department of Biochemistry, Virginia Tech*
>
>
>
> *please kindly advice me on come across this error. *

http://www.gromacs.org/Documentation/Errors#Invalid_order_for_directive_xxx

-Justin

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Justin A. Lemkul, Ph.D.
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Virginia Tech Department of Biochemistry

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