Shoubhik Maiti's repositories
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
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
Config files for my GitHub profile.
autodE
automated reaction profile generation
autodE-gui
GUI for autodE
cgbind
metallocage construction and binding affinity calculations
chemfiles
Library for reading and writing chemistry files
ga
Partitioned Global Address Space (PGAS) library for distributed arrays
gausssum
GaussSum extracts and displays information from comp chem output files
geodesic-interpolate
Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations
pyGSM
Thermal and photochemical reaction path optimization and discovery
rdeditor-pyqt5
Simple RDKit molecule editor GUI using PySide
stda-win
stda program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, and SF-sTD-DFT)
xtb
Semiempirical Extended Tight-Binding Program Package
xtb4stda-win
sTDA-xTB Hamiltonian for ground state