The number of columns in your data file does not match the LAMMPS atom_style you selected. Use the -atomstyle <style> command line argument.

jewettaij / moltemplate

A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies

http://www.moltemplate.org

MIT License

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The number of columns in your data file does not match the LAMMPS atom_style you selected. Use the -atomstyle <style> command line argument. #76

Closed hnadeem2 closed 2 years ago

hnadeem2 commented 2 years ago

Hello!

I got this error while running moltemplate. I saw that there was a similar issue before but the bug was fixed in v2.20.1. I'm using the current git version so I'm not sure if the bug is in this version again or there's something wrong with my files/input. I'm attaching my files incase you want to reproduce the error.

jewettaij commented 2 years ago

Hi hassanuiuc I will need your LT files to diagnose the problem, but I could find them. Did you attach them? Can you send them again?

hnadeem2 commented 2 years ago

files.zip

I have attached the pdb file, the molecule lt file and system lt file. Thanks I edited the files to .text extension for uploading.

Hassan

jewettaij commented 2 years ago

Hi Hassan. The problem was caused by a missing } character in the "Data Atoms" section. I've attached a corrected version of "acn.lt".

Meanwhile, I changed moltemplate so that it will print out a more relevant error message when this happens in the future. (Commit 2ff9e59)

Thanks for reporting the issue!

jewettaij commented 2 years ago

acn.lt.txt

I forgot to include the corrected file. :P Here it is.

hnadeem2 commented 2 years ago

Haha, Thank you! I apologize for overlooking the bracket mistake.