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Q2MM
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q2mm
Quantum to Molecular Mechanics (Q2MM)
MIT License
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Error running a loop for FF optimization on seminario branch
#77
landreola
opened
8 months ago
0
bug when using gaussian logs for seminario
#76
landreola
opened
8 months ago
0
Standard Deviation Distinguish Parameter Types in Averaging Output
#75
mmfarrugia
opened
10 months ago
0
Merge ericchansen q2mm into Q2MM q2mm
#74
mmfarrugia
closed
1 year ago
1
Add documentation
#73
ericchansen
opened
4 years ago
1
Calculating parameter uncertainty
#72
peonor
opened
5 years ago
0
Dividing the score by number of data points
#71
peonor
opened
5 years ago
0
Macromodel hessian weight assignment
#70
v3op01
opened
5 years ago
7
Support for Sphinx
#69
ericchansen
opened
5 years ago
1
Alternative weighting scheme for Hessian elements based on Hagler
#68
ericchansen
opened
5 years ago
7
Add JSON input file
#67
ericchansen
opened
5 years ago
0
Fix bug min value in Hessian matrix being replaced
#66
ericchansen
closed
5 years ago
0
crash and miscalculation of score when V terms fall below 0.1
#65
emilywork
opened
5 years ago
8
small change to fix bug in gradient
#64
jesswahlers
closed
5 years ago
0
Two developmental stage code
#63
v3op01
closed
5 years ago
0
Two developmental stage code
#62
v3op01
closed
5 years ago
1
Wrong parameters used for final comparison to output individual scores
#61
jeherr
closed
5 years ago
4
V3 parameter of torsions not following the gradient for absolute values less than 0.1
#60
jeherr
opened
5 years ago
7
basestring changed to str for py3 compatibility
#59
jeherr
closed
5 years ago
0
fixes for scrodinger2018/py3
#58
jesswahlers
closed
5 years ago
0
Minimum value from non-diagonalized Hessian is replaced
#57
jeherr
opened
5 years ago
8
Schrodinger error picking up some angle parameters from substructure
#56
jeherr
opened
5 years ago
0
Division by zero error when penalty score reaches 0
#55
jeherr
opened
5 years ago
0
fixes string formatting compatibility
#54
jeherr
closed
5 years ago
0
Fixes three small bugs
#53
jeherr
closed
5 years ago
0
Multiple bonds to H1 atom type
#52
arosale4
opened
5 years ago
0
Params objects cannot be set exactly to their minimum allowed values
#51
jeherr
closed
5 years ago
12
Reverting changes to importing styles
#50
jeherr
closed
5 years ago
2
Better python2/3 compatabilities, coding styles
#49
jeherr
closed
5 years ago
1
Test code
#48
arosale4
closed
6 years ago
0
Update: ESP_fitting and bug fixes
#47
arosale4
closed
6 years ago
0
Compatibility for Python 2 and 3
#46
jeherr
closed
6 years ago
2
Updates from arosale4
#45
arosale4
closed
6 years ago
0
Nonbonded cutoffs
#44
arosale4
opened
6 years ago
0
Updates from new_compare branch
#43
arosale4
closed
7 years ago
0
Substructure name selection
#42
arosale4
closed
7 years ago
0
Fix issue #40
#41
ericchansen
closed
7 years ago
0
Merging structures with different bonds
#40
jesswahlers
closed
5 years ago
4
Fixed bugs from previous commit
#39
arosale4
closed
7 years ago
0
Bug Fixes: Read commits from arosale4
#38
arosale4
closed
7 years ago
0
Compressed Mae files (*.maegz)
#37
arosale4
opened
7 years ago
0
Update before I turn in my keys
#36
ericchansen
closed
7 years ago
0
Improvements to simplex
#35
ericchansen
opened
8 years ago
0
abc
#34
arosale4
closed
8 years ago
0
Problem in Simplex
#33
peonor
closed
8 years ago
12
Not using best force field in final test
#32
peonor
closed
8 years ago
1
Iss29
#31
ericchansen
closed
8 years ago
0
Iss27
#30
ericchansen
closed
8 years ago
0
unknown angle
#29
peonor
closed
8 years ago
7
Unneeded parameters
#28
peonor
opened
8 years ago
3
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