[gmx-users] Use of Restraint itps

Justin Lemkul jalemkul at vt.edu
Tue May 28 02:42:18 CEST 2019

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.


See also section 3.2.5 of 



Justin A. Lemkul, Ph.D.
Assistant Professor
Office: 301 Fralin Hall
Lab: 303 Engel Hall

Virginia Tech Department of Biochemistry
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jalemkul at vt.edu | (540) 231-3129


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