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[BUG] Binary AMBER rst files need a "title" attribute #99
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Looking at the code it looks like the title is read. It is also created from the system and appears to be set in the |
Yes, it's because the system name is empty, so no title is written. This patch fixes things. (Feel free to add whatever title you think suitable.) I'll backport to 2023.2.3 so Exs can move forward.
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Thanks - yes, that's the right solution. I think I'll check and test this locally, and will then push it into |
Ok - this is now in |
also, next issue is #100 :-) |
I'm guessing this happened for FEP due to the way that the system was created in BioSimSpace. We do set a default name, but perhaps the route bypassed this somehow. (This happens on conversion from any object to a system.) |
As discovered in Exscientia/biosimspace#22, the binary AMBER restart file requires a title attribute to be used with
pmemd
for certain simulation types, specifically FEP. (No idea why this is the case.) From testing here all that seems to be required is that a title is present, i.e. it doesn't need to be anything specific.The text was updated successfully, but these errors were encountered: