Garleek allows you to perform QM/MM calculations by interfacing Gaussian with MM programs via its external keyword.

Supported software

Garleek currently supports the following programs. It expects them to be available in $PATH.

QM engines

  • Gaussian 16
  • Gaussian 09A, 09B, 09C, 09D

MM engines

  • Tinker 8.1 (only analyze, testgrad and testhess are needed)

How does it work

Let’s explain it with an example: doing an ONIOM calculation with Gaussian and Tinker.

When Garleek does an ONIOM calculation with Gaussian & Tinker, Gaussian handles the majority of the calculations: QM stuff and ONIOM scheme. The MM part is configured with the external keyword, which specifies that the MM calculations will be performed with an external program. In this mode, Gaussian will write a series of files to disk and call the requested program.

In this case, it’s garleek-backend, which will take one of the files Gaussian generates in each iteration (the *.EIn file), transform it and pass it to Tinker binaries to obtain the requested data: potential energy, dipole moment, polarizability and/or hessian matrix, depending on the calculation. Gaussian expects these data written back to an *.EOu file in a very specific format.

In a nutshell, all Garleek does is interfacing Gaussian and Tinker following the external protocol:

  1. Parse Gaussian’s EIn files
  2. Convert to whatever the MM engine is expecting
  3. Calculate the requested data (defined in the EIn header)
  4. Convert the obtained MM data to Gaussian units and write it to the EOu file

The main difficulty here is making sure that the atom types are understandable by both parts of the scheme: the Gaussian input file should contain atom types compatible with the MM engine. Since this is rarely the case, a previous step is needed: patching the original Gaussian file so it contains adequate atom types. We take advantage of this step to inject the correct garleek-backend calls in the external keyword so the user does not have to worry about those details. For further information on the practical usage, please read our Tutorials section. First one: A simple CH4 molecule.