[gmx-users] Error:EM did not converge while using polarizable ion
姚懿
yaoyi92 at gmail.com
Sat Aug 1 04:34:10 CEST 2015
Using sol2 option in the force field, and double precision version of
gromacs might help.
Yi
On Jul 31, 2015 7:15 PM, "折晓会" <shexh19 at hotmail.com> wrote:
> Dear all,
>
> I am now trying to simulation polarizable LiCl solutions with Gromacs
> 5.0.5, where SWM4-NDP water model and corresponding polarizable ion model
> are used. The force field files come from professor Spoel and can be found
> in the website http://virtualchemistry.org/pol.php.
>
> During the simulation, error occurs:
>
> step 63: EM did not converge in 100 iterations, RMS force 159.892
> step 64: EM did not converge in 100 iterations, RMS force 542.311
> step 65: EM did not converge in 100 iterations, RMS force 1064.542
> step 66: EM did not converge in 100 iterations, RMS force 1168.229
> step 67: EM did not converge in 100 iterations, RMS force 853.824
> step 68: EM did not converge in 100 iterations, RMS force 842.719
> step 69: EM did not converge in 100 iterations, RMS force 1211.043
> step 70: EM did not converge in 100 iterations, RMS force 2015.682
> step 71: EM did not converge in 100 iterations, RMS force 2926.036
> step 72: EM did not converge in 100 iterations, RMS force 3314.541
> step 73: EM did not converge in 100 iterations, RMS force 4813.701
> step 74: EM did not converge in 100 iterations, RMS force 9258.925
> step 76: EM did not converge in 100 iterations, RMS force 1761.227
> step 77: EM did not converge in 100 iterations, RMS force 589.506
> Segmentation fault (core dumped)
>
> I also try to simulate the pure water with SWM4-NDP model, and it works
> well. I am wondering if anyone can help me. I failed to find answers on
> Google and am stuck here for a long time.
>
> The force field for ions are as follows:
>
> ; Lithium, Li+
> [ moleculetype ]
> ; molname nrexcl
> Li 1
>
> [ atoms ]
> ; id at type res nr residu name at name cg nr charge
> 1 Lic 1 Li Lic1 1 1.3104270
> 2 Lis 1 Li Lis1 1 -0.3104270
>
> [ polarization ]
> ; See notes above. alpha (nm^3)
> 1 2 1 0.000032
>
>
> ; Chloride, Cl-
> [ moleculetype ]
> ; molname nrexcl
> Cl 1
>
> [ atoms ]
> ; id at type res nr residu name at name cg nr charge
> 1 Clc 1 Cl Clc1 1 2.4571870
> 2 Cls 1 Cl Cls1 1 -3.4571870
>
> [ polarization ]
> ; See notes above. alpha (nm^3)
> 1 2 1 0.003969
>
>
> Any help will be appreciated!
>
> Best wishes,
>
> Xiaohui She
> Ph.D. University of Wisconsin-Madison
>
>
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