[gmx-users] ionize flag

Justin Lemkul jalemkul at vt.edu
Mon Nov 26 15:59:27 CET 2018

On 11/26/18 8:34 AM, Elias Santos wrote:
> Hi everyone!!
> I'm working with a system in gas-phase, where in the first simulation I use
> the command mdrun -deffnm mdall -v. In the second one, it is bombarded with
> X-ray using the -[yes]ionize flag gromacs 4.5.6. However, comparing the two
> simulations I have observed that the values for energies are the same. So,
> there is something wrong.
> Could you help me!!

That featured was removed a long time ago because it was unmaintained 
and no one was sure if it worked. Likely it simply doesn't work.



Justin A. Lemkul, Ph.D.
Assistant Professor
Office: 301 Fralin Hall
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Virginia Tech Department of Biochemistry
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