[gmx-users] Invalid order for directive X

[Mark Abraham]

Hi,

The output files from acpype I mean.

Mark

On Mon, Jul 10, 2017 at 3:59 PM Khadija Amine <kh.amine1 at gmail.com> wrote:

> Hi Mark,
>
> Thank you for your quick reply.
>
> You mean by 'the acpype files must be edited to have all the atom types in
> a block before any of the molecules' all the files with GMX as I have used
> amberff99sb.
>
> There are many files for charmm, opls, ...
>
> In my case, I should see the following files: ACT_GMX.gro. ACT_GMX.itp,
> ACT_NEW.pdb ?
>
> Khadija
>
>
> *​Khadija Amine*
> Ph.D. Biology and Health
> Biochemistry & Bioinformatics
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