[gmx-users] Simulation of inorganic compounds PbI2 (Lead Iodine)

Justin Lemkul jalemkul at vt.edu
Thu Sep 21 15:45:54 CEST 2017

On 9/20/17 11:55 AM, Yanke Peng wrote:
> Hi to all,
> I am trying to simulated the crystallization process of PbI2 in DMF.
> I was wandering if you could tell me whether Gromacs is appropriate to
> simulate this progress.

It's certainly possible.  The greater challenge is finding suitable force field 
parameters.  GROMACS has a powerful MD engine and a flexible force field format, 
so if you have parameters for something, you can simulate it.

> I have tried some crystallization process by Gromacs, such as NaCl and Urea
> aqueous, but I encountered a lot of problems that I am still dealing with.

If you have questions, that's why this mailing list exists :)



Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061

jalemkul at vt.edu | (540) 231-3129


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