[gmx-users] combining minimization and md

Justin A. Lemkul jalemkul at vt.edu
Wed Dec 9 19:45:13 CET 2009

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 A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


More information about the gromacs.org_gmx-users mailing list