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27 Open 13 Closed
27 Open 13 Closed
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Issues list

Running setup_mae_from_com.py in Schrodinger/2024u4
#79 opened Feb 18, 2025 by jacquelinzak
Error running a loop for FF optimization on seminario branch
#77 opened Mar 18, 2024 by landreola
bug when using gaussian logs for seminario bug
#76 opened Mar 12, 2024 by landreola
@mmfarrugia
Standard Deviation Distinguish Parameter Types in Averaging Output enhancement
#75 opened Feb 2, 2024 by mmfarrugia
@mmfarrugia
Add documentation
#73 opened Mar 13, 2020 by ericchansen
1
Calculating parameter uncertainty
#72 opened Oct 28, 2019 by peonor
Dividing the score by number of data points
#71 opened Oct 28, 2019 by peonor
Support for Sphinx enhancement
#69 opened Oct 9, 2019 by ericchansen
1
Alternative weighting scheme for Hessian elements based on Hagler enhancement
#68 opened Oct 9, 2019 by ericchansen
7
Add JSON input file enhancement
#67 opened Oct 9, 2019 by ericchansen
crash and miscalculation of score when V terms fall below 0.1 bug
#65 opened Oct 9, 2019 by emilywork
8
V3 parameter of torsions not following the gradient for absolute values less than 0.1 bug
#60 opened Oct 3, 2019 by jeherr
7
Minimum value from non-diagonalized Hessian is replaced bug
#57 opened Mar 29, 2019 by jeherr
8
Schrodinger error picking up some angle parameters from substructure bug
#56 opened Mar 29, 2019 by jeherr
Division by zero error when penalty score reaches 0 bug
#55 opened Mar 29, 2019 by jeherr
Multiple bonds to H1 atom type bug
#52 opened Feb 19, 2019 by arosale4
Nonbonded cutoffs enhancement
#44 opened Jan 25, 2018 by arosale4
Compressed Mae files (*.maegz) enhancement
#37 opened Jul 26, 2017 by arosale4
Improvements to simplex enhancement
#35 opened Oct 5, 2016 by ericchansen
Unneeded parameters enhancement
#28 opened Jul 12, 2016 by peonor
3
Nested loops enhancement
#26 opened Jul 11, 2016 by ericchansen
1
uninformative compare crash enhancement
#24 opened Jun 28, 2016 by peonor
1
Allow parameter ranges in input parameter file enhancement
#19 opened Jun 21, 2016 by peonor
1
Parameter tethering enhancements enhancement
#18 opened Jun 15, 2016 by ericchansen
2
Constants enhancement
#17 opened Jun 15, 2016 by peonor
3
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