Combining Lennard-Jones with Other Potentials while Maintaining GPU Acceleration in GROMACS-Post2019

User discussions
1

GROMACS version: later than 2019

Dear all,

Does anyone know if it’s possible to combine a Lennard-Jones potential with another, like the Buckingham potential, in the same system while still using GPU acceleration in GROMACS versions later than 2019?

If possible, I would be grateful for an explanation.

Thanks for any pointers.

Best,
Oscar

2

Hi!

No it is not possible to mix them and the Buckingham potential has not been supported since the 2019 version.

3

Hello @obZehn,

Thanks for your clarification.

Best regards,
Oscar