Interface:

1. ComQum

2. ChemShell

3. COBRAMM

4. MiMic

5. Swoose https://scine.ethz.ch/download/swoose （entire workflow of a QM/MM）

      Ref：Universal QM/MM Approaches for General Nanoscale Applications

                Katja-Sophia Csizi and Markus Reiher*

QM program:

1.Guassian

2.Turbomole

3.(Open)Molcas

4.Terachem （GPU）

5.Dalton project

6.SIESTA

7.BigDFT（GPU）

8.ORCA

9. PyBEST 

10. Budapest DMRG

11. Q-CHEM

12. VASP

13. QUICK Quick is integrated into sander for QM/MM simulations

more from Electronic structure software, J. Chem. Phys. 2020, 153, 070401. doi:10.1063/5.0023185

MM program:

1.Amber

2.Gromacs

3.CP2K (AIMD)

 4. CPMD （AIMD）

 5. GENESIS （enhanced sampling methods-REMD，GaMD， etc.）https://www.r-ccs.riken.jp/labs/cbrt/

Automatically run multi-reference calculations with MOKIT (https://gitlab.com/jxzou/mokit)