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Running setup_mae_from_com.py in Schrodinger/2024u4

Status: Open.

#79 In Q2MM/q2mm;

· jacquelinzak opened on Feb 18, 2025

Error running a loop for FF optimization on seminario branch

Status: Open.

#77 In Q2MM/q2mm;

· landreola opened on Mar 18, 2024

bug when using gaussian logs for seminario

bug

Status: Open.

#76 In Q2MM/q2mm;

· landreola opened on Mar 12, 2024

Standard Deviation Distinguish Parameter Types in Averaging Output

enhancement

Status: Open.

#75 In Q2MM/q2mm;

· mmfarrugia opened on Feb 2, 2024

Calculating parameter uncertainty

Status: Open.

#72 In Q2MM/q2mm;

· peonor opened on Oct 28, 2019

Dividing the score by number of data points

Status: Open.

#71 In Q2MM/q2mm;

· peonor opened on Oct 28, 2019

Support for Sphinx

enhancement

Status: Open.

#69 In Q2MM/q2mm;

· ericchansen opened on Oct 9, 2019

Alternative weighting scheme for Hessian elements based on Hagler

enhancement

Status: Open.

#68 In Q2MM/q2mm;

· ericchansen opened on Oct 9, 2019

Add JSON input file

enhancement

Status: Open.

#67 In Q2MM/q2mm;

· ericchansen opened on Oct 9, 2019

crash and miscalculation of score when V terms fall below 0.1

bug

Status: Open.

#65 In Q2MM/q2mm;

· emilywork opened on Oct 9, 2019

V3 parameter of torsions not following the gradient for absolute values less than 0.1

bug

Status: Open.

#60 In Q2MM/q2mm;

· jeherr opened on Oct 3, 2019

Minimum value from non-diagonalized Hessian is replaced

bug

Status: Open.

#57 In Q2MM/q2mm;

· jeherr opened on Mar 29, 2019