issues
search
peteboyd
/
lammps_interface
automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs
MIT License
125
stars
63
forks
source link
issues
Newest
Newest
Most commented
Recently updated
Oldest
Least commented
Least recently updated
prepare release on PyPI
#21
ltalirz
closed
4 years ago
2
fix merge conflicts of last PR
#20
ltalirz
closed
4 years ago
0
install lammps-interface script with pip
#19
ltalirz
closed
4 years ago
1
Fix travis
#18
ltalirz
closed
4 years ago
0
lammps datafile for UFF - redefinition of the unitcell
#17
sknippen
closed
4 years ago
7
CIF file format
#16
ruhil528
closed
5 years ago
0
Inconsistent atom types from published work and from lammps_interface.py
#15
askforarun
closed
5 years ago
3
Include fix momentum in the in. file
#14
danieleongari
closed
5 years ago
2
Unable to generate lammps file for UiO-66 with BTW_FF, Dubbeldam and Dreiding
#13
ml4132
opened
5 years ago
3
How to obtain the charge of each atom of MOFs?
#12
pincher-chen
closed
5 years ago
2
maximum recursion depth exceeded
#11
salrodgom
closed
2 years ago
8
KeyError: 'OW' while using --insert-molecule
#10
zmzeng
closed
6 years ago
1
don't leave dir unchanged in case of error
#9
paulboone
closed
6 years ago
1
extend UFF4MOF parameters
#8
zmzeng
closed
6 years ago
7
Cannot find coordination type for Zr8f4 when convert CIF of UiO type MOF
#7
zmzeng
closed
6 years ago
0
Test error :TypeError: object of type 'dictionary-keyiterator' has no len()
#6
QianyuanLiu
closed
6 years ago
1
Improve CIF parser to accept symmetric MOFs.
#5
kbsezginel
opened
6 years ago
7
Python module structure.
#4
kbsezginel
closed
6 years ago
0
InputHandler.py error
#3
zidane611
closed
6 years ago
1
How to execute the main script
#2
paulmeza
closed
4 years ago
2
Code breaks with mislabeled '_atom_site_description' tag in cif file
#1
peteboyd
opened
8 years ago
0
Previous