GROMACS compability

[modellab-gtu]

Hi,

The newer versions of GROMACS allows one to use ML potentials in the QMMM formalism as long as you create a .pt file for the model. I can run ANI2x on GROMACS. I was wondering if there is any future plan of including AIMNet2 in GROMACS. Below is how we can implement ANI in GROMACS:

https://manual.gromacs.org/nightly/reference-manual/special/nnpot.html

Thanks in advance,

Abdulkadir

[lmuellender]

Taking the liberty to answer here, including AIMNet2 with the NNPot interface in GROMACS should be fairly straightforward. Currently looking into this, will report back when I have a working version.