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mostafa-razavi / TranSFF

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Mie-swf Rcut and Rswitch choise #15

Closed mostafa-razavi closed 4 years ago

mostafa-razavi commented 4 years ago

It turns out that choice of rc and rOn is very important when it comes to the switch-force potential. According to these plots, rc10-rOn8 SWF parameters would be significantly different than rc10 TC (epsilon of SWF should be significantly higher), and rc12-rOn10 SWF would be more or less similar to rc10 TC (epsilon of SWF should be slightly higher).

rc8-rOn6

mie-swf_rc8-rOn6

rc10-rOn6

mie-swf_rc10-rOn6

rc10-rOn8

mie-swf_rc10-rOn8

rc12-rOn8

mie-swf_rc12-rOn8

rc12-rOn10

mie-swf_rc12-rOn10

mostafa-razavi commented 4 years ago

C2 MieSWF1012 result: CH3-3.776-131.5

C2 MieSWF810 result: CH3-3.775-140.8

Conclusion: 1) It seems like the epsilon value of MieTC10 is around 10 K lower than MieSWF1012 which is around 10 K lower than MieSWF810. 2) MieSWF1012 is more similar to MieTC10 than MieSWF810, therefore we are probably better off using MieSWF1012.

Todo: 1) Run new ref simulations based on MieSWF1012 for C2-3-4-5-8-12-16