Pinned Repositories
ACCDB
A Computational Chemistry DataBase
chemscripts
confpool
cp2k
Quantum chemistry and solid state physics software package
crest
Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
crest_slurm
Scripts for running CREST and XTB within Slurm
molecule_builder
Python library for assembling molecule geometries from smaller molecules
nbo_manual
RCRI
Inverse kinematics-based conformational search algorithm RCRI (Resolve, Connect, Refine, Iterate)
nkrivoshchapov's Repositories
nkrivoshchapov/RCRI
Inverse kinematics-based conformational search algorithm RCRI (Resolve, Connect, Refine, Iterate)
nkrivoshchapov/nbo_manual
nkrivoshchapov/molecule_builder
Python library for assembling molecule geometries from smaller molecules
nkrivoshchapov/ACCDB
A Computational Chemistry DataBase
nkrivoshchapov/chemscripts
nkrivoshchapov/confpool
nkrivoshchapov/cp2k
Quantum chemistry and solid state physics software package
nkrivoshchapov/crest
Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
nkrivoshchapov/crest_slurm
Scripts for running CREST and XTB within Slurm
nkrivoshchapov/duplicate_exponents_bug
nkrivoshchapov/e2_manualcalc
Python-script for performing second order perturbation theory analysis of Fock matrix in NBO basis
nkrivoshchapov/fast-rmsd
nkrivoshchapov/github-markdown-toc
Easy TOC creation for GitHub README.md
nkrivoshchapov/h3plus_calculation
nkrivoshchapov/hpc4_scripts
nkrivoshchapov/l2_scripts
nkrivoshchapov/libcst_examples
Some simple examples of code processing with libcst
nkrivoshchapov/networkx_nuitka
Network Analysis in Python
nkrivoshchapov/pyscf
Python module for quantum chemistry
nkrivoshchapov/rmsd_python
nkrivoshchapov/routine_scripts
nkrivoshchapov/sc_linux
nkrivoshchapov/sc_windows
nkrivoshchapov/zsh-configuration
My ZSH Config