Shoubhik Maiti's Projects
automated reaction profile generation
GUI for autodE
metallocage construction and binding affinity calculations
Library for reading and writing chemistry files
Partitioned Global Address Space (PGAS) library for distributed arrays
GaussSum extracts and displays information from comp chem output files
Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations
Precompiled Windows binaries for GROMACS
Provides a python script that can patch executables compiled with Intel compiler or Intel MKL, for better performance on AMD processors
Thermal and photochemical reaction path optimization and discovery
Simple RDKit molecule editor GUI using PySide
Config files for my GitHub profile.
stda program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, and SF-sTD-DFT)
A fast, OpenMP parallelised C++ package that calculates the radial distribution of various local order parameters for water droplets from MD trajectories.
Semiempirical Extended Tight-Binding Program Package
Aims to provide precompiled Windows binaries for xTB, xtb4stda and stda softwares developed by Grimme group
sTDA-xTB Hamiltonian for ground state