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

[Justin Lemkul]

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

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

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