Nathan Baker

Oops -- PR didn't fully resolve this issue.

Please provide more information about this. Do you want us to add compile flags to remove the "-g" or something else?

@intendo can you add this to the update you're doing on the cmake setup?

@mvaliev - is this something you want to tackle? If not, we should probably just close the issue.

Hello – Can you please provide information about the PDB file you’re attempting to analyze? Thank you, Nathan From: waynebow94 Sent: Friday, March 27, 2020 06:15 To: Electrostatics/apbs-pdb2pqr Cc: Subscribed...

Thanks, Thomas! I also wanted to confirm that Wayne was using the biological assembly ( https://files.rcsb.org/download/3DKT.pdb1.gz, which would need to be uploaded) rather than the asymmetric unit (the default option...

Hi Wayne -- The biological assembly is very large; it may be too big for the default settings on the new PDB2PQR server. Were you able to successfully run it...

Oops. That check-in should have been assigned to another issue. Sorry for confusion.

I recommended the `dot` function because it avoids square roots. In general, when we can compare squared distances to squared distances, we will save a lot of computational effort. That's...

Yes, more or less. I was actually thinking of mapping atom coordinates to (N, 3)-size arrays, where N is the number of atoms, so we could quickly apply operations like...