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anandojha
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qmmmrebind
Quantum Mechanics – Molecular Mechanics ( QMMM ) forcefield Reparamaterisation of the Binding site for the receptor-ligand complexes
MIT License
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Add CodeQL workflow for GitHub code scanning
#12
lgtm-com[bot]
opened
1 year ago
0
Added example test for base.py
#11
lvotapka
closed
2 years ago
0
Modules
#10
lvotapka
closed
2 years ago
1
Separate constants into separate module
#9
lvotapka
opened
3 years ago
0
Fixed some spelling errors, condensed some code, added comments, and …
#8
lvotapka
closed
3 years ago
3
Code review complete - discussion of project roadmap
#7
lvotapka
opened
3 years ago
3
Bad angles not being removed?
#6
lvotapka
opened
3 years ago
7
Guest and Host QM calculations chemically incorrect.
#5
lvotapka
opened
3 years ago
10
Extraction of parameters from Hessian needs comprehensive testing
#4
lvotapka
opened
3 years ago
4
What is the purpose of obtaining the median residue number
#3
lvotapka
opened
3 years ago
0
residue_list.txt should contain integers
#2
lvotapka
opened
3 years ago
2
Vibrational scaling factor
#1
lvotapka
closed
3 years ago
2