quesstion about PBMETAD with multiple walkers

[Lu Hong]

Hello,

I'm trying to run a parallel bias metadynamics simulation with a few walkers using GROMACS. If the walkers communicate through the file system, do the simulations need to be initialized synchronously? That is, can I submit the walkers as separate simulations to a computing cluster, or do I have to use the -multidir option of mdrun? Thanks!

Best,

Lu

[Qinghua Liao]

 Hello,

If you are running the simulations with Gromacs, why not use the MPI version of multiple walkers?

All the best,

Qinghua