[gmx-users] Why did the aggregate of salt happen when I used Gromacs to perform the simulation in 1.5 M KCl solution?

[Erik Marklund]

Dear Shaoqu,

This is likely to be a problem with the force field rather than with Gromacs. Unfortunately, it is more difficult to parameterise ions than one might expect, and some forcefields indeed have been reported to yield salt aggregates at unexpected concentrations.

Kind regards,
Erik

> On 27 Nov 2015, at 07:35, xieshaoqu at qq.com wrote:
> 
> Dear expert,
> My molecular dynamics simulation was performed in 1.5 M KCl aqueous solution or 1.5 M  KCl ethanol solution (v:v=1:1). The oplsaa force field and spc216.gro were used (300k,1bar). The results showed that KCl aggregated with 10 ns of simulation. Could you tell me why the aggregate of salt happened when I used Gromacs to perform the simulation in 1.5 M KCl solution. Is it meaningful to use Gromacs to simulate phase splitting induced by salting-out method? The aggregate was much more serious. Is Gromacs workable to simulate the salting-out of ethanol?
> 
> Kind regards,
> Shaoqu Xie, PhD
> School of Chemistry & Chemical Engineering, South China University of Technology, No. 381 Wushan Road, Guangzhou 510640, P. R. China
> Phone:  15017504150
> Email:  xieshaoqu at foxmail.com;15017504150 at 163.com
> 
> 
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