I am trying to simulate a mixture of Choline Chloride+Urea mixture with 33:67 ratio at 298 K. I have taken the force field of choline from this paper :http://pubs.acs.org/doi/full/10.1021/jp404619x, chloride from http://pubs.acs.org/doi/full/10.1021/jp063901o and urea from http://pubs.acs.org/doi/full/10.1021/jp030534x. During the energy minimization the potential energy becomes largely positive(~10^4) and the simulation crushes. I have used this force field of urea previously which matches well with experimental data. So I have tried with another force field of choline (http://pubs.acs.org/doi/full/10.1021/jp301270y) but exactly the same thing happens. I have also tried the freeze group option. But the result is same.
Thanks.
Thanks for your reply. During the minimization process Fmax < 200 but potential energy was quite high~5.4465270e+04. I built the box using packmol. I took the initial box length quite high (5nm). So, I guess there is no overlapping problem. But is there any better way to construct the box?
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