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molmod
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QuickFF
A Python code to quickly derive ab initio parameterized force fields.
GNU General Public License v3.0
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Compatibility with general small molecule forcefields
#23
kantundpeterpan
opened
3 years ago
1
Confirmation for BENDCOS parameters calls in LAMMPS
#22
camilofs
closed
3 years ago
2
Input bug qff-input-ei
#21
SanderBorgmans
opened
3 years ago
1
How to generate the force filed parameters by vasprun.xml?
#20
harrypotty18
opened
4 years ago
1
Bugfix pickle
#19
SanderBorgmans
closed
3 years ago
2
coercing to Unicode: need string or buffer, PosixPath found
#18
ignaspakamore
opened
4 years ago
1
Multiple molecules?
#17
tantrev
opened
4 years ago
1
bugfix dihedrals in high symmetry case (180 degrees)
#16
jelle-w
closed
3 years ago
0
QuickFF 2.2.5 + Yaff 1.6.0
#15
SanderBorgmans
closed
4 years ago
1
Conda package
#14
jan-janssen
closed
4 years ago
2
Add dont_traj setting when restarting from trajectory
#13
SanderBorgmans
opened
4 years ago
2
Bug when loading trajectories without using PT_ALL setting
#12
SanderBorgmans
closed
4 years ago
0
Dont terms
#11
SanderBorgmans
closed
4 years ago
0
PT estimate change
#10
SanderBorgmans
closed
4 years ago
0
How to generate periodic MOF force field?
#9
realJohnLock
closed
4 years ago
3
Consistent cross terms
#8
stevenvdb
closed
5 years ago
1
How to get the parameters of Lennard-Jones potential?
#7
pincher-chen
opened
5 years ago
1
Logger object has no attribute log_level
#6
paulsh1957
opened
5 years ago
4
Updates for HORTON 2.x
#5
tovrstra
closed
8 years ago
1
Solve FutureWarning comparison to None
#4
tovrstra
closed
8 years ago
0
Add minimal .gitignore
#3
tovrstra
closed
8 years ago
0
Optional CHARMM22 output files
#2
tovrstra
closed
8 years ago
0
Minor fixes install guide
#1
tovrstra
closed
8 years ago
1