[lammps-users] msi2lmp converter (LAMMPS)

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1

Hi all,

Recently, I downloaded LAMMPS with the intention of using it to convert Materials Studio files (.car and .mdf) to LAMMPS input data. While the program appears to work with CVFF force-field, when the PCFF force-field is used, the program gives the following error:

“Unable to find angleangle data for …”

I’ve checked the PCFF.frc file and it does have the angle-angle data.

Do you have any suggestions or modifications I could implement to fix this bug. I’m currently using version 5.0 of Materials Studio, and I have attached the corresponding car and mdf file for your perusal.

Thank you so much for your time,

kind regards,

George Yiapanis

C60.mdf (6.24 KB)

C60.car (4.91 KB)

2

I presume you are talking about the msi2lmp tool. Someone else
wrote this and we don't really support it, just distribute it with LAMMPS as
an add-on tool.

It sounds like you or someone will need to go into the code and figure
out why it is not reading/finding the appropriate section of the PCFF
ff file. If someone fixes it, we're happy to post an updated version.

Steve

3

Dear George,
I often use this tool to convert my format from MSI to LAMMPS. Let me have a look at it. I will get back to you soon if my version gives the same problem. Could you please let me know on which line in PCFF force field file you find the information about angleangle data