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Topics - bphan

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General / Henrys Constant output
« on: June 23, 2022, 07:46:06 PM »
Im having trouble with the output for Henrys Constant. The units are mol/kg*Pa, and for each molecule im calculating it for there are conversions (see attached). When im converting it, to account for the gas, do I have to also multiple by other things? ie the mg/g conversion?

General / LAMMPS.trj file to cif
« on: May 25, 2022, 12:23:56 AM »
Hi all,

I have an amorphous polymer system that I ran an MD equilibration on. Im trying to use RASPA to calculate Henrys constant now and need to convert the lammps.trj file to cif. Right now im taking the last frame of the lammps file and changing the format to a cif file. The calculation runs but the simulated values are garbage. For 6 different gasses im getting the same value. I also tried calculating the IdealGasRosenbluthWeight before and inputting it but im just getting 1 for all values.

Im confused on where im going wrong, any input is appreciated.
The polymer system is polyethylene, the cif file has ~4000 atoms.

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