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Electrostatics / pdb2pqr

PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.
http://www.poissonboltzmann.org/
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Run a ligand only #203

Closed bb2n18 closed 2 years ago

bb2n18 commented 3 years ago

Dear APBS team,

Is there a way to run APBS on a ligand only on the web server? Such as a lipid alone, a small molecule or even an atomic cation for example?

Thank you for your reply, Best regards, Bastien Belzunces

sobolevnrm commented 3 years ago

Hello --

This is not currently a feature but definitely something we can consider for the future.

Thank you

sobolevnrm commented 2 years ago

I'm sorry but we are unlikely to implement this feature. There are too many other priorities currently competing for our developers' time.