shoubhikraj
Chemistry student; mainly interested in organic/computational chemistry and machine learning
UK
Pinned Repositories
autodE
automated reaction profile generation
autodE-gui
GUI for autodE
cgbind
metallocage construction and binding affinity calculations
gromacs-windows
Precompiled Windows binaries for GROMACS
intel-cpu-patch
Provides a python script that can patch executables compiled with Intel compiler or Intel MKL, for better performance on AMD processors
molecular-modelling
shoubhikraj
Config files for my GitHub profile.
UV_vis_project
water-order
A fast, OpenMP parallelised C++ package that calculates the radial distribution of various local order parameters for water droplets from MD trajectories.
xtb-win-build
Aims to provide precompiled Windows binaries for xTB, xtb4stda and stda softwares developed by Grimme group
shoubhikraj's Repositories
shoubhikraj/gromacs-windows
Precompiled Windows binaries for GROMACS
shoubhikraj/intel-cpu-patch
Provides a python script that can patch executables compiled with Intel compiler or Intel MKL, for better performance on AMD processors
shoubhikraj/molecular-modelling
shoubhikraj/water-order
A fast, OpenMP parallelised C++ package that calculates the radial distribution of various local order parameters for water droplets from MD trajectories.
shoubhikraj/xtb-win-build
Aims to provide precompiled Windows binaries for xTB, xtb4stda and stda softwares developed by Grimme group
shoubhikraj/shoubhikraj
Config files for my GitHub profile.
shoubhikraj/autodE
automated reaction profile generation
shoubhikraj/autodE-gui
GUI for autodE
shoubhikraj/cgbind
metallocage construction and binding affinity calculations
shoubhikraj/chemfiles
Library for reading and writing chemistry files
shoubhikraj/UV_vis_project
shoubhikraj/ga
Partitioned Global Address Space (PGAS) library for distributed arrays
shoubhikraj/gausssum
GaussSum extracts and displays information from comp chem output files
shoubhikraj/geodesic-interpolate
Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations
shoubhikraj/PRS-data
shoubhikraj/pyGSM
Thermal and photochemical reaction path optimization and discovery
shoubhikraj/rdeditor-pyqt5
Simple RDKit molecule editor GUI using PySide
shoubhikraj/stda-win
stda program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, and SF-sTD-DFT)
shoubhikraj/xtb
Semiempirical Extended Tight-Binding Program Package
shoubhikraj/xtb-copy
shoubhikraj/xtb4stda-win
sTDA-xTB Hamiltonian for ground state
shoubhikraj/xTB_ML_spectroscopy_prediction