[AMBER] Non-integer pbsa surface charge?

From: Matthew Guberman-Pfeffer <matthew.guberman-pfeffer.uconn.edu>
Date: Thu, 16 Sep 2021 04:14:16 -0400

Dear Amber Community,

I noticed that the surface charge I obtain with he pbsa module is, for example, 28.5572e. Is the deviation from 29e, which is what I expect an issue with numerical accuracy settings, or is there something more fundamental at work that I don’t know.

The molecular system I gave to PBSA is just the protein (explicit water and ions stripped off) and has a net charge of -29e.

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Received on Thu Sep 16 2021 - 01:30:03 PDT
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