Add SAMPLing system files

andrrizzi commented 7 years ago

I've added the files to host_guest/SAMPLing/. I'll soon modify host_guest/README.md to describe the process used to setup these files.

davidlmobley commented 7 years ago

@andrrizzi - thanks, this looks good to me. I'll go ahead and get it merged, though would you mind saying also exactly WHAT files are provided and how they were generated? (Via a separate PR is fine) Specifically:

OpenMM XML files
AMBER parameter and coordinate files
GROMACS parameter and coordinate files Presumably the latter were generated from the former, via ParmEd? (It would probably be good to say what toolchain you used, just for the record. It's not unlikely that someone who uses a different toolchain would get different results so this is important to document.)

You also list a run protocol for equilibration but you don't say that this was OpenMM (which presumably it was), so it'd be nice to get that at the same time.

davidlmobley commented 7 years ago

@mrshirts - the input files which need conversion into various formats are now merged.

andrrizzi commented 7 years ago

WHAT files are provided and how they were generated?

Absolutely! I'll do that in a separate PR. This was just a draft. Thanks!

samplchallenges / SAMPL6

Add SAMPLing system files #5