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choderalab / yank-examples

Examples for use of YANK - getyank.org
MIT License
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Compile examples based on AmberMini version? #13

Closed Lnaden closed 8 years ago

Lnaden commented 8 years ago

With AmberMini v16, there are a number of FF files which got moved into a folder called "oldff/leaprc.{file}". A number of our examples make use of some of these files and expect them in the standard folder for leaprc files. Should we have yank-examples do a check of which AmberMini is installed and modify the examples based on the version of AmberMini, or should we assume a specific version of AmberMini?

Can't exactly test right now since AmberMini 16 hasnt been merged yet, active discussion and all

jchodera commented 8 years ago

Like OpenMM, we may want to push people toward newer forcefields, so we may want to require people specify oldff/leaprc.{file} in order to access the older forcefields. This will only work if we require ambertools 16 for yank 1.0, though, but I think this is the plan.

Lnaden commented 8 years ago

Putting a pin in this until we resolve the AmberMini v16 PR

Lnaden commented 8 years ago

Closing this issue, related to a different one i'll open