How to perform Gaussian Accelerated Molecular Dynamics (GaMD) using Gromacs?

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Justin Lemkul

These algorithms are not available in GROMACS. Use AMBER or NAMD.

Abdalla G. Alia

Justin Lemkul thank you!

Martiniano Bello

Although several specialized programs in molecular dynamics allow quantum mechanical calculations coupled with Gaussian, if you really want to perform robust and reproducible quantum mechanical calculations, I recommend doing them with the appropriate program for that Maestro Schrodinguer (Jaguar or qsite).

Martiniano Bello to clarify, GaMD is an enhanced sampling method for classical mechanics and is not related to QM calculations.

Thanks for your clarification Justin.