Kieran Russell

Error when using metadynamics biasDir feature and multiple HPC jobs

19

Hello, I have recently been testing out the OpenMM built in metadynamics and I really like how it works. I was especially interested in the biasDir feature which allows multiple...

ReplicaExchangeSampler failing silently on single A100 GPU when too many replicas are used

1

Hi, I've been trying to use openmmtools for some HREX simulations recently and ran into some unusual behaviour. I have been trying to use MPI and distribute replicas over multiple...