Conversion of MOF data file

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1

Dear Sir,
I hope you are doing well during this unprecedented time.

I am an undergraduate student in the Department of Materials Science and Engineering at the Indian Institute of Technology, Gandhinagar, India.

I have been working on running a Molecular Dynamics simulation to simulate the properties of MOF-polymer composite using Lammps. (version- 3Mar20)

However, I am having trouble in creating a data file of the MOF structure and assigning the parameters using the MOF-FF force field. I found the file from mofplus.org. It is in .mfpx format. I searched online but am not able to find anything that could convert this file format to lammps compatible format.

However, in the examples directory of lammps, in mofff example in USERS folder, they have data file for HKUST-1, which has been taken from the mofplus.org (mentioned in the data file) and converted to lammps compatible format.

Can you help me with as to how can I convert .mfpx file to lammps compatible input file?
Regards

2

Since this is about a user contributed package, your best chance to get specific help would be to contact the contributors of the USER-MOFF package.
Their names and e-mail addresses are listed in the associated README file.

Axel.