Pinned Repositories
ChargeFW2
The core part of Atomic Charge Calculator II.
CPET
Classical Protein Electric field Topology
dmdpy
yeet (•_•) ( •_•)>⌐■-■ (⌐■_■)
FormatPDB
Fixes the format of PDB file types to make them uniform for other scripts.
ML_QTAIM
PAH-DNA
Genotoxicity of PAH-DNA adducts
PGOPT
Parallel global optimization of gas phase and surface systems
phd3
QM/DMD engine. Protein Hybrid Discrete Dynamics/DFT
ProteinElectricField
ProteinRMSF
Calculates the RMSF for the atoms within the QM region of a QM/DMD job as well as the whole protein.
Alexandrova Lab UCLA's Repositories
alexandrova-lab-ucla/phd3
QM/DMD engine. Protein Hybrid Discrete Dynamics/DFT
alexandrova-lab-ucla/ML_QTAIM
alexandrova-lab-ucla/dmdpy
yeet (•_•) ( •_•)>⌐■-■ (⌐■_■)
alexandrova-lab-ucla/FormatPDB
Fixes the format of PDB file types to make them uniform for other scripts.
alexandrova-lab-ucla/PGOPT
Parallel global optimization of gas phase and surface systems
alexandrova-lab-ucla/ProteinRMSF
Calculates the RMSF for the atoms within the QM region of a QM/DMD job as well as the whole protein.
alexandrova-lab-ucla/ChargeFW2
The core part of Atomic Charge Calculator II.
alexandrova-lab-ucla/CPET
Classical Protein Electric field Topology
alexandrova-lab-ucla/PAH-DNA
Genotoxicity of PAH-DNA adducts
alexandrova-lab-ucla/ProteinElectricField
alexandrova-lab-ucla/DAB
Dijkstra's Algorithm for Biochemistry
alexandrova-lab-ucla/gocia
Global Optimizer for Clusters, Interfaces, and Adsorbates
alexandrova-lab-ucla/ML_CO2
Property prediction of CO2 Sequestering Compounds
alexandrova-lab-ucla/Sintering-Project
2022 Sintering Code and Analysis Tools