QM/MM implementation in Gromacs

Introduction

Gromacs now provides an interface to the quantum chemistry packages GAMESS-UK, Gaussian0x, mopac7 and ORCA. On this page you can find a short overview of the capabilities, documentation, examples, and the code itself. All of this is under development and this page is only intended for those who would like to try and test it. The page will be frequently updated with newer versions of the code as QM/MM is still under development.

Overview of Gromacs' QM/MM capabilities

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Documentation

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Examples

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Source code

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updated 09/01/07