Dear Amber user,
Im setting my Implicit solvent simulation using ALPB for comformational
sampling. I wanna change the solvent dielectric constant (say epsilon=20
instead of the default 80), but I encountered some confusing understanding
between "extdiel" (default is 78.5) and "epsout" (default is 80).
I search for it and found (here
http://www.teokem.lu.se/~ulf/Methods/qmmm_pbsa.html) that "extdiel" is used
in GB while "epsout" is used for PB calculation? Is it true and why is it?
Any difference between them as they are both the solvent dielectric
constant?
Please help hint me some clarification or any further reading about it.
Thank you.
Regards,
Chinh
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Received on Tue May 05 2015 - 00:00:02 PDT
