/ana_pyrespgen

This repository contains homemade scripts utilized for project pyresp_gen

Primary LanguageJupyter Notebook

ana_pyrespgen

This repository contains homemade scripts utilized for project pyresp_gen,doi:https://doi.org/10.1021/acs.jctc.3c00659

  • gjf_gen: given a dozen of pdb and gaussian log file and convert them into gjf file, you can specify methods and basis set you want in script utils/dump_opt

  • 345_cmps: scripts utilized for 3 methods, namely, RESP, pGM-ind, and pGM-perm comparision. bash scripts are all for esp generation the core scripts are stored in file pyresp_analyze.py and pyresp_utilies.py

  • espdiff: calc_diff.py Calculating the difference between any two paired methods or basis sets; calc_diff_ref.py Calculating the difference between queried method or bs and referenced ones.

  • pwt_optimization: pGM-perm related optimization and determination

  • qwt_optimization: pGM-ind related optimization and determination

  • strategies_cmps: strategies determination

  • charge_extract: extracting charge from gaussian 16 log file and dump them into LaTeX format.

  • fig_plots: all figures generated in this project, containg box plot, line point plot