[gmx-users] Use of Restraint itps
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.
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