[gmx-users] g_sas, what's it all about?
Peyman.Yamin at cbi.uni-erlangen.de
Wed Jul 30 12:46:04 CEST 2008
I use g_sas to calculate the solvent accessible surface area of some
amphiphiles. g_sas gives the result as hydrophobic area! I'm wondering if the
hydrophilic part is somehow not recognized, or these terms mean different
things in g_sas context? For Triton, for instance, a big surface is
hydrophilic, to my knowledge!
I use ffG43a1. Is it a strange behavior to calculate SAS from a UA trajectory?
How is the DGsolv calculated by g_sas? and the areas ? which algorithm? where
is the code?
Is there any program with which one could calculate the volume enclosed by SAS
resulted from g_sas?
I see different posts in the mailing list addressing the accuracy of g_sas!
Well, I'm using gmx 3.3.1; is the accompanying g_sas reliable?
Any comment is truthfully appreciated :)
P.S. Edmund Husserl believed, that we would indeed be in a nasty position, if
empirical science were the only kind of science possible.
Lehrstuhl fuer Thermische Verfahrenstechnik
Phone: +49(0) - 9131 - 85 27671
Mailto: peyman.yamin at cbi.uni-erlangen.de
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