[gmx-developers] New multi-sim algorithm for MD in trajectory space

[Mandelli, Davide]

Dear developers,

As discussed in last week's developers meeting, I would like to implement a new multi-sim approach in GROMACS to perform molecular dynamics in trajectory space.

The algorithm is based on a classical path-integral approach and, when combined with enhanced sampling techniques, can be used to sample reactive paths and compute rates. The algorithm is "embarassingly parallelizable" and ideally could take advantage by running on the largest number of nodes possible.

This is the paper where we presented the method: doi:10.1103/PhysRevLett.125.026001 url:https://doi

I also attached the slides I presented last Wednesday as a reference for future discussions, if needed.

As you suggested, we will start looking into the modular simulator.
In the meantime, if you have any other suggestion, that will be much appreciated.

Kind regards,
Davide Mandelli


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