[AMBER] GIST - unusually high water-water energies

From: Waldner, Birgit <Birgit.Waldner.uibk.ac.at>
Date: Wed, 23 Jul 2014 06:13:33 +0000


I'm using GIST to analyse the hydration properties of binding pockets. I get reasonable results for translational and orientational entropy as well as for the mean solute-water interaction energies. However, in a few voxels I get exceptionally high mean water-water interaction energies (sometimes as high as 10^20kcal/mol/water) which I cannot explain at the moment. Has anyone made similar observations and has an idea what could be the cause for these extremely high water-water interaction energy values?

Thank you very much in advance for your help.

Best regards,

Birgit Waldner
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Received on Tue Jul 22 2014 - 23:30:02 PDT
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