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Messages - haoyuan

Input files and parameters / HYDRATED_ION_WATER potential
February 03, 2022, 11:55:20 PM
Hi David and All,

I'm trying to use the HYDRATED_ION_WATER potential for certain atom pairs in a MC simulation. According to the RASPA manual (Page 82), it takes 5 arguments. I defined a force_field.def file like this:

# rules to overwrite
# number of defined interactions
# type      type2       interaction
Mg_         Ow          hydrated_ion_water     0.0    0.0    135125.0    61969.0    -32557086.0
# mixing rules to overwrite

However, when I started the simulation, I found from the output file that the last two parameters in the potential were also zero although I assigned them non-zero values:

Ow -     Mg0 [HYDRATED_ION_WATER_SMOOTHED5] p_0/k_B:  0.00000 [K], p_1:  0.00000 [A^-1], p_2/k_B: 135125.00000 [K A^4], p_3/k_B:  0.00000 [K A^6], p_4/k_B:  0.00000 [K A^12]

How can I make p3 and p4 to be the values I assigned? Thank you!


Hi Prof. Dubbeldam,

I'm trying to use TST to model the diffusion of adsorbate in MOFs and in RASPA manual I found that there's a simulation type called "SimulationType BarrierCrossing". However, there doesn't seem to be an example of that. Could you provide an example input? Thanks!