[gmx-users] question about g_sas: dgSolv
ANTHONY C MANSON
acm20 at psu.edu
Mon Aug 31 17:11:26 CEST 2015
In the tool g_sas, what are the units of the dgSolv value that is output. The
plot in which they occur says that the units are nm squared (seems strange to
me). If this is true, how can one convert (ie. what is the conversion factor?)
the values to KJ/mol, or is this already done implicitly in the tool?
The code for gms_sas.c makes the query:
and returns the factor to multiply the SASA for atom i in dgs_factor[i]. Where
in the force-field data is this number defined and what are its units?
Cheers:Anthony Manson Ph.D.
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