[gmx-users] Simulation of inorganic compounds PbI2 (Lead Iodine)
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.
Virginia Tech Department of Biochemistry
303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061
jalemkul at vt.edu | (540) 231-3129
More information about the gromacs.org_gmx-users