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samplchallenges / SAMPL6

Challenge inputs, details, and results for the SAMPL6 series of challenges
https://samplchallenges.github.io
MIT License
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Loading up SAMPLing files converted to other formats. #19

Closed mrshirts closed 6 years ago

mrshirts commented 6 years ago

Finally getting around to this. I think that I want to load up all the converted files in the same directories as the AMBER/GROMACS/OpenMM, and just do it like that. I'll have energy comparisons between all fies.

One problem that I am getting is that AMBER->GROMACS->AMBER no longer matches. Seems to be something in ParmEd (I think), so I am tracking that down. They are pretty similar in energies, but there are differences in the files that I think would be useful to track down.

What is the timing here to get this sorted out and the files uploaded?

davidlmobley commented 6 years ago

Probably in the next couple of weeks would be good. Sooner if someone comes along and asks for the files, but no one has been asking for them yet.

mrshirts commented 6 years ago

OK, my student wants to start some runs, so soon after thanksgiving.

andrrizzi commented 6 years ago

@mrshirts a heads up that I may have to regenerate the files in the Reference/ folder with a different ionic strength (the ones in SAMPLing/ won't be changed). They should be up tomorrow or in two days. I'll ping you again once I figure it out.

davidlmobley commented 6 years ago

@mrshirts - anything you need for this?

davidlmobley commented 6 years ago

Resolved via #30