[gmx-users] g_sas WARNING: could not find a Van der Waals radius
jfhanna at gmail.com
Sat Mar 29 14:36:05 CET 2008
I am using g_sas to analyse simulations which contain an AMP molecule and Mg
ion (in addition to amino acid ligands and an enzyme). When running g_sas I
get the message: WARNING: could not find a Van der Waals radius for 2 atoms.
I presume these two atoms are the P and Mg. Is there any way of defining
radii for these atoms? Also if I am comparing the SASA for the enzyme in
three different simulations were only the ligand (for which all radii are
defined) differs, would this have a huge effect on the results?
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