Dear users, 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?
Thanks, Jo.
_______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
