About QMMM plus

You can easily and automatically obtain many molecular properties in mixed solvent beyond the traditional polarizable continuum model (PCM), for example,

・Solvent dependence of the isomer stability
・Spectral band shape due to fluctuation of the solvation structure
・Solvatochromism for absorption, emission, and CD spectra
・Radial distribution functions
・Temperature effects

even if you know only Gaussian usage.

OverView

How to Use

Functions

Software Components

Functions
 QMMM plus
MD Automatic Simulator SOLUTION
MD Analysis AMBINFO
GMXINFO
TRJ2GJF
QC Tools GAUEDIT
GAURUN
GJOB
QC Analysis GAUINFO
GAUCUBE
SOLUTION Automatic simulator of MD and QC for liquid solution
AMBINFO Analyzer for MD outputs of AMBER
GMXINFO Analyzer for MD outputs of GROMACS
GAUINFO Analyzer for QC outputs of Gaussian
GAUCUBE Analyzer for Gaussian Cube files
GAUEDIT Editing tool for Gaussian input files
GAURUN/GJOB Job controller for multiple Gaussian calculations
TRJ2GJF AMBER trajectory to Gaussian input converter
GAUINFO Analyzer for QC outputs of Gaussian

*MD : Molecular Dynamics, QC : Quantum Chemistry

Software Components

Requirements
◎: necessary
◯: recommended
 QMMM plus
Python 2.6 ◎
LSF, LAVA or Grid Engine ◯
Gaussian 09 ◯
AMBER14 ◯
AmberTools14 ◎
GROMACS 4.6 or 5.0 ◎
acpype.py ◎
Open Babel 2.x ◎
Gnuplot ◯
Image Magick ◯