For PB, reference 22 (
http://pubs.acs.org/doi/abs/10.1021/jp073399n) in the
MMPBSA.py paper (
http://pubs.acs.org/doi/abs/10.1021/ct300418h) should be
what you are looking for. Also, the updated defaults in MMPBSA.py should be
cavity_surften=0.0378 and cavity_offset=-0.5692 for PB, which match that
reference.
-Bill
On Thu, Nov 1, 2012 at 2:27 PM, JAIME RUBIO MARTINEZ <jaime.rubio.ub.edu>wrote:
>
> is there any reference to be cited for the values of cavity_surften and
> cavity_offset used as defaults for PB calculations and surften used as
> default for GB calculations in MMPBSA.py?
>
> PB : Default = ( cavity_surften=0.00542, cavity_offset=-1.008 )
> GB : Default = ( surften = 0.0072 )
>
> jaime
>
>
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Bill Miller III
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
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Received on Thu Nov 01 2012 - 13:00:04 PDT
