[gmx-users] g_sas and -qmax
mbx0009 at yahoo.com
Sun Apr 4 16:30:02 CEST 2004
I would like to calculate solvent accessible surface areas
in my system. I find that the g_sas program that comes
with gromacs has an argument qmax for giving a threshold
above which an atom is to be considered as hydrophilic.
I wonder if the default value for this number (0.2 e) is
1) an educated guess
2) derived from experimental data, or
3) derived theoretically ?
I'd be also grateful if somebody could point me to
literature discussing this topic.
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