Jan's Charge Analysis Code

ch3oh_nbo.log (charges)

ch3oh_mk.log (charges) and ch4_mk.esp (mesh)

ch3oh_chelpg.log (charges) and ch3oh_chelpg.esp (mesh)

ch3oh_den.cub and ch3oh_esp.cub (real esp)

ch3oh.resp1in and ch3oh.resp2in (for equivalencing)

generate required files, charges, density, esp g16, cubegen

visualise the fitting points for mk and chelpg fit_points.py

find resp charges antechamber, respgen then run_two-stage_resp.py, or post process charges average.py

generate new ESPs based on the charges rep_esp.py and compare ESPs field_diff.py

evaluate the fit for charges on different meshes eval_fit.py

evaluate the flexibility available for fitting esp_fit_and_flex.py

generate new esp charges modified by (the ratio of) nbo charges compromise_cli.py

additional useful information is the solvent cavity cavity.py

calculate the dipole moment of a set of charges diopole.py

getting input data such as the pop analysis, density and esp files link
creating antechamber and resp input files for restrained and/or equivalenced charges link
Jan's code for equivalenced charges link
Jan's code for averaged charges link
using Jan's code to visualise fitting points link
using profit to plot fitting points link
using Jan's code to generate an esp from given partial charges on a particular mesh link
using Jan's code to evaluate the fits link
using Jan's code to evaluate the flexibility of a single atom or a pair of atoms relative to each other link
using Jan's code to generate modified ESP charges (using NBO charges) link
using Jan's code to visualise molecular cavities link
using Jan's code to compute a dipole moment link