[gmx-users] Generating GROMACS input file from the GAMESS output file

Justin Lemkul jalemkul at vt.edu
Fri Jul 7 16:50:38 CEST 2017

On 7/6/17 10:45 PM, 조영래 wrote:
> Hi gmx&gamess users~
> I would like to generate *.gro *itp file about one atom for MD simulation.
> So I calculated Fe metal atom using GAMESS program.
> --------------------------------------
> FE.inp  >>>> FE.dat FE.log
> --------------------------------------
> How do I make  GAMESS result file (.log) into AMBER force field format
> (.gro .itp).

In short, you don't.  Force field parameters are classical representations for 
trying to reproduce QM or other condensed-phase behavior.  You won't get force 
field parameters (.itp) out of a QM calculation.  As for the coordinates, if all 
you have is a single Fe atom, then you can write whatever coordinates you want 
by hand - it's a single set of (x,y,z) coordinates and may very well be arbitrary.



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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