peteboyd/lammps_interface
automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs
PythonMIT
Issues
- 7
New maintainer wanted!
#61 opened by ltalirz - 0
- 0
TypeError: 'method' object is not iterable
#62 opened by alexamist - 2
error running test
#59 opened by alberto-fraccarollo-eleva - 0
- 1
recursion limit
#54 opened by setten - 0
Unit cell being expanded when not needed?
#57 opened by greigcs - 0
Error in generating raspa input from polymer cif file
#56 opened by sbkk000 - 0
Extending FF verbosity to allow easier manual post-modification of lmp.data file ?
#55 opened by zoolflix - 19
LAMMPS implementation of angle_style cosine/periodic contains undocumented factor 2
#47 opened by acroy - 0
Regarding dihedral torsional barrier value
#44 opened by abhisheksbr - 2
self diffusion for UMCM-1 with 1-phenylamine
#52 opened by jiamingl98 - 8
maximum recursion depth exceeded
#11 opened by salrodgom - 2
suppress "fatal: not a git repository" message
#51 opened by ltalirz - 7
- 4
Cannot install lammps-interface by PyPI
#49 opened by jiamingl98 - 0
- 1
Oxygen number n type cannot be detected!
#45 opened - 2
keeping box fixed
#43 opened by SimonEnsemble - 5
cut_molecule
#40 opened by michelleernst - 0
add basic tests
#30 opened by ltalirz - 1
Invalid atom ID in Dihedrals section of data file
#34 opened by tawe141 - 1
force_field.def file for RASPA
#39 opened by MerdanB - 3
- 1
Missing files in sdist
#35 opened by thatch - 2
- 0
bug in lammps interface
#28 opened by moondog7 - 4
Installation succeeded but failed to run
#25 opened by ShawnCHENGRH - 3
Issue with the networkx newer than 2.3
#24 opened by pzarabadip - 7
- 3
- 2
How to execute the main script
#2 opened by paulmeza - 0
CIF file format
#16 opened by ruhil528 - 3
- 2
- 2
Include fix momentum in the in. file
#14 opened by danieleongari - 1
KeyError: 'OW' while using --insert-molecule
#10 opened by zmzeng - 7
extend UFF4MOF parameters
#8 opened by zmzeng - 0
- 1
- 1
InputHandler.py error
#3 opened by zidane611 - 0