Dear Lammps/MD experts,
I am going to model an epoxy resine structure with Lammps. The initial structure of epoxy resin (Epon resin 862) is available online in for example in CDXML format (as per attachment).
However, Lammps needs more details to read successfully the input file. So, I tried several free software to get an export to LAMMPS format (full format) but almost all of them do not provide all details like number angle types, dihedral types and etc .
Any comment is highly appreciated.
Yours Sincerely,
Bahman
Hi Bahman
You can also try with Materials Studio , Openbabel. But you must also check the final output and correct it for example in epoxide group in an epoxy molecule you it has a mistake.
If you have any problem you can message me.
I recommend Lammps to simulate your materials to show the movement of atoms during your process. It is a good software to represent diffusion between nanomaterials using MD method.
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