search

amd / openmm-hip

15 stars 7 forks source link

Add ATMForce #7

Open egallicc opened 11 months ago

egallicc commented 11 months ago

This ports the Alchemical Transfer Method potential (ATMForce) recently integrated into OpenMM's main branch to the HIP platform.

The AToM-OpenMM protein-ligand binding free energy application is based on ATMForce. It runs well on AMD hardware.

egallicc commented 9 months ago

Hello@ex-rzr. Is openmm-hip still maintained?

ex-rzr commented 9 months ago

It's maintained by AMD developers, I (and StreamHPC in general) don't have permissions to push to this repository.

Let's summon @jdmaia

egallicc commented 8 months ago

OpenMM 8.1 with ATMForce() has been released. Any chance that this PR will be considered at some point? @ex-rzr @jdmaia Please let us know if OpenMM-HIP is abandoned.

ex-rzr commented 8 months ago

I'm merging this and other PRs to https://github.com/StreamHPC/openmm-hip/commits/develop_stream for now.

Please do not merge this PR because I also added a missing test file https://github.com/StreamHPC/openmm-hip/commit/65e105fb2ef086b38e1057858d2ca3ac9cb369f2

Also a related fix for CUDA: https://github.com/openmm/openmm/pull/4267

egallicc commented 8 months ago

Thanks!

ex-rzr commented 5 months ago

Included in #14