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peteboyd / lammps_interface

automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs
MIT License
125 stars 63 forks source link

fixing issue #62 #64

Closed jaharvey8 closed 1 year ago

ltalirz commented 1 year ago

great, thanks @jaharvey8 !

ltalirz commented 1 year ago

if having contributor rights on the repo would help you make further fixes, just let me know!

jaharvey8 commented 1 year ago

Ok, I glanced at the other issues and didn't see one that had an obvious fix so I'm not sure how much further help I'll be. But I'll keep an eye out for issues as they pop up. I know of one issue in my own use where lammps interface will create dihedrals where the first and fourth atom number are the same. I just wrote a script on top of lammps interface to delete those but maybe I'll try to chase that down and fix it.