PyConSolv 0.9

A package for conformer generation of transition-metal-containing complexes

PyConSolv

A python based interface for generation of conformers of transition metal complexes in explicit solvent. The interface bridges to the well known MCPB.py package available within ambertools. The input required consists of only a simple xyz file and all required steps for parametrization are performed automatically, with minimal user intervention.

Features

Utilizes freely available software, with high performance

18 predefined solvents and 6 counterions, with the ability to use any solvent or counterion

Automated molecule splitting for transition metal parametrization

Utilizes ORCA 5.0 for quantum mechanical optimizations/frequency calculations

Utilizes MultiWfn for the generation of the RESP charges

Automated equilibration of simulation box

Automated clustering

Requirements

Python >=3.10

AmberTools 20+

ORCA 5.0+

MultiWfn 3.8+

Usage

Console:

pyconsolv [options]

see user manual for console options

Jupyter Notebook

python

from PyConSolv import ConfGen

conf = ConfGen(path/to/input.xyz)

conf.run()