[gmx-users] Use of Restraint itps

[Justin Lemkul]

On 5/22/19 10:54 PM, paul buscemi wrote:
> Justin,  Certainly appreciate the help on this basic issue.
>
> getting closer….  I understand your response.
>
> Now, to clarify — how does the mdp ( or grompp )  know which itp file among the #include’s  is to be used as the restraint file.  Is that identified with the define = statement in the mdp ? so if my restraint is MOL.posres.itp , I would state “define  = DMOL.posres.itp “ ?

No, that is not the correct syntax. Please do some introductory tutorial 
material to understand how this mechanism works.

http://www.mdtutorials.com/gmx/lysozyme/index.html

See also section 3.2.5 of 
https://www.livecomsjournal.org/article/5068-from-proteins-to-perturbed-hamiltonians-a-suite-of-tutorials-for-the-gromacs-2018-molecular-simulation-package-article-v1-0

-Justin

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Justin A. Lemkul, Ph.D.
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