Search results

Persistent Conformer Generation Issue in psiresp.Molecule.from_rdkit()

Status: Open.

#108 In lilyminium/psiresp;

· n-kristovskiy opened on Apr 9, 2025

ESP Quality of Fit

Status: Open.

#107 In lilyminium/psiresp;

· eva-not opened on Sep 29, 2023

multiple conformation RESP calculation returns validation error

Status: Open.

#106 In lilyminium/psiresp;

· zd9999cs opened on Sep 24, 2023

psiresp calculation on molecules (using example code) gets validation errors

Status: Open.

#102 In lilyminium/psiresp;

· wg12385 opened on Oct 7, 2022

Bug in molecule.py for protonated molecules with positive formal charge

Status: Open.

#100 In lilyminium/psiresp;

· Mino01 opened on Jul 30, 2022

Server calculation and python exit

Status: Open.

#99 In lilyminium/psiresp;

· Mino01 opened on Jul 30, 2022

Typo in documentation for Hartree Fock calculation

Status: Open.

#98 In lilyminium/psiresp;

· Mino01 opened on Jul 30, 2022

RESP2 documentation

Status: Open.

#97 In lilyminium/psiresp;

· Mino01 opened on Jul 30, 2022

Difficult to install psiresp in conda

Status: Open.

#93 In lilyminium/psiresp;

· lilyminium opened on Apr 9, 2022

Creating charge constraints is a hassle

Status: Open.

#80 In lilyminium/psiresp;

· lilyminium opened on Mar 5, 2022

SMILES representation of charge constraints

Status: Open.

#54 In lilyminium/psiresp;

· lilyminium opened on Nov 23, 2021

Remove psiresp.testing

documentationImprovements or additions to documentationImprovements or additions to documentation

technical

Status: Open.

#39 In lilyminium/psiresp;

· lilyminium opened on Nov 14, 2021