On Tue, Jul 22, 2025, Johann, Timothy via AMBER wrote:
>
>Looking at ipb, it’s a &pb namelist variable, and I’m running &gb only.
>I haven’t been running with MMPBSA because of the much longer compute
>time.
My understanding is that generalized Born was parameterized for use with an
internal dielectric of 1. There is not an option to use a different epsin.
[Negin can correct me here, but I believe that the same think applies to the
r6 variant of GB as well.]
....good luck...dac
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Received on Thu Jul 24 2025 - 08:00:03 PDT
