[gmx-users] combining minimization and md

[Justin A. Lemkul]

Jack Shultz wrote:
> I was wondering, is there a way you can prepare the parameter files so
> it will do a minimization followed by molecular dynamics? I think its
> a feature some other Molecular Dynamics apps support but I have not
> seen any example mdp files that describe this.
> 

No.  It is listed under the development to-do's, but no such features are 
currently supported.  It should be rather easily to script such a procedure, though.

-Justin

-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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