Interfaces and QM/MM

ORCA can be interfaced to various other programs (geometry optimizers, MD programs, QM/MM programs). These programs then communicate with ORCA via the automatic creation of inputfiles, running the ORCA inputfiles and reading e.g. the energy and gradient from the ORCA output. The energy and gradient from ORCA (possibly combined with an MM gradient first) is then e.g. fed to the geometry optimization/MD program to predict the next step. 

Below is an incomplete list of available ORCA interfaces to QM/MM programs or optimizer/MD programs.

ORCA and ASH

See the ASH project and the ORCA interface page. 

ORCA and ASE interface

See ORCA and ASE page.

ORCA & Gromacs interface

See chapter 5.15.1 in the manual. Or this page.

ORCA & NAMD

See NAMD page.

ORCA & PUPIL

See PUPIL page

ORCA & Cuby

See Cuby website

ORCA & PDynamo interface

See pDynamo Wiki and chapter 5.15.2 in the manual.

ORCA & Chemshell interface

ORCA can be used as the QM program in geometry optimizations, MD simulations, NEB calculations etc. in both QM and QM/MM calculations.

See ORCA & Chemshell chapter