[gmx-users] QM calculation

mohammad r mohammad.r0325 at yahoo.com
Fri Apr 1 05:11:23 CEST 2016

Thank you very much Justin for your helpful answer. 

    On Thursday, March 31, 2016 3:40 PM, Justin Lemkul <jalemkul at vt.edu> wrote:


On 3/31/16 12:19 AM, mohammad r wrote:
> Thank you Justin, I want to do QM calculationbefore running equilibration
> then run the MD simulation by GROMACS. Do you knowwhich software is
> appropriate and compatible with GROMACS that after QM calculation I can run
> the rest of simulation?

Again, for a pure QM calculation (geometry optimization, I presume) there is no 
interaction with GROMACS or any other software.  You do your optimization, 
output the coordinates, and then move on.  If I'm missing some critical detail, 
please describe exactly what you want to do.



Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441



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