mmagithub

Thanks so much Mark, I was looking for cuda11.3 build. If you can make it work, that would be great. I am a strong advocate for YANK, this package is...

Thanks John, CUDA 11.2.2 will be also fine. Thanks, M

Hi Mike, did you have any luck building the images? Thanks, M

Thanks Mike. My trial resulted in errors that some packages are not installed. eg.: from mpi4py import MPI ModuleNotFoundError: No module named 'mpi4py' I am just wondering if you had...

Thanks Mike. In earlier trials, I indeed tried to add mpi4py, ParmEd,cerberus,docopt,openmmtools to the docker build, until I managed to get it run, then it complained about CUDA. For every...

I will need to try that, I will update you, Thanks

thanks. does molvs has a function to score and sort these enumerated tautomers in an easy way. I tried to look at the documentation but could not figure out if...

Thanks. But my understanding is that the canonical tautomer is not essentially the most stable (or most energetically favorable). Other than canonicalization, is there is something else we can do...

Interesting, will try that. thanks for the suggestion.

this would be awesome, thanks