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Messages - bphan

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General / Henrys Constant output
« on: June 23, 2022, 07:46:06 PM »
Hi,
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?

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General / Re: LAMMPS.trj file to cif
« on: June 06, 2022, 05:53:49 PM »
Nice! That was the final piece to make this work. thank you so much.

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General / Re: LAMMPS.trj file to cif
« on: May 31, 2022, 11:46:34 PM »
Also when i have more complicated systems there'll be for example, carbons with different LJ potentials, so like c3 and ca that I would have to input, how would i input them so it won’t be overwritten?

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General / Re: LAMMPS.trj file to cif
« on: May 31, 2022, 11:37:15 PM »
Is the problem with how my cif file is set up?

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General / Re: LAMMPS.trj file to cif
« on: May 31, 2022, 11:07:09 PM »
Ah ok, this is making a lot more sense.
I have the mixing force fields and pseudo atoms defined, and the calculations are generating different values for the Henrys constant now though, so most things are working right. 
But im running into the problem of not seeing my hc and c3 being included in the mixing rules. Attached are the inputs.
I think the c3 is being overwritten by the C? Should i just change the potential of C to c3?

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General / Re: LAMMPS.trj file to cif
« on: May 30, 2022, 09:36:25 PM »
Yes, My system is polyethylene so I only have hc and c3 type atoms, attached is the pseudo atom and forcefield file I made/I have preloaded from one of the provided frameworks.
Thanks for your quick responses, I really appreciate your help in this bind.

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General / Re: LAMMPS.trj file to cif
« on: May 27, 2022, 06:22:10 PM »
I did as you said but for the 6 gasses, Im getting the same value for Henrys constant. Do you know why this could be the case? Thanks again!!

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General / Re: LAMMPS.trj file to cif
« on: May 25, 2022, 07:29:38 PM »
My structures file

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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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