[gmx-users] g_sas, VdW radii
mbx0009 at yahoo.com
Thu Jul 8 18:26:45 CEST 2004
Just tried to calculate the solvent accessible surface
area for a structure including non-protein molecules.
(using an extended OPLSAA FF, all atoms, however, are some
WARNING: could not find a Van der Waals radius for 728 atoms
Does that mean
a) these atoms are not included in the calculation of the SASA, or
b) some default value is used for these atoms ?
if the latter is true, what is this default value ?
Do You Yahoo!?
Tired of spam? Yahoo! Mail has the best spam protection around
More information about the gromacs.org_gmx-users