Asking for help

Dear Steve Plimpton:
I am a graduate student of Xi’an Jiaotong university. I am a beginer of using Lammps, what we study is the hexagonal system crystal of Si3N4. Now I obtained the Si3N4_data from the software of Materials Studio 5.5. When I write the input file, the region box cann’t be created. There is “the atoms can’t be assigned correctly.” Firstly there are 5600 atoms from MS, only 4600 atoms can be created. But when I only relax the atoms without creating box, the program can excute successfully. I want to create region box for using indent command. Please help me, thank you!

With best wishes
Xuefeng Lu

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I answer them.


Dear Xuefeng Lu

i am working on simulation of a hetropolyacid of large complex structure. i could build its structure using Materials Studio software, but i don’t know how i can convert it to Lammps data file. i want to know how did you did such a work for materials like crystal structure? is there any tools that do this work?
best regards

Please post your Q to the LAMMPS mail list - that’s where

I answer them.


Check the msi2lmp tool in the tools directory.
It can convert outputs of Mat Studio to LAMMPS