[AMBER] How to choose MMGBSA saltcon varaible value

From: Rajesh Raju <rajesh.raju.mail.chem.tamu.edu>
Date: Thu, 21 Jul 2011 18:37:49 -0500

Dear Amber users,

I have question regarding the MMGB(PB)SA calculations:

[1] How to chose the best value for saltcon variable in GB and istrng
varibale in PB. i have seen in some tutorials its 0.1 or 0.15 etc....

[2] How much these variables can influence the total binding free
eenrgy if we use some value other than the default value of 0.00

[3] How to chose the best values for surften/surfoff varibales in GB
and cavity_surften/cavity_offset variables in PB..Can I use the
default values?


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Received on Thu Jul 21 2011 - 17:00:02 PDT
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