I finally figured out the problem while trying to kluge a workaround. I
thought I'd mention the solution for the archive trawlers benefit. The
group command was unnecessary and when removed the script behaved
perfectly.
Thanks for all your time and help,
Katherine
On Thu, Dec 19, 2013 at 7:34
Sorry if I was unclear. Currently I've got a functioning script that looks
for a specific set of interactions in 3D space for each ligand in a pdb. If
this interaction exists it gets passed along to a solvent accessible
surface area %cutoff to eliminate ligands that are sitting on bulk solvent.
I
Hi Katherine,
You explain some of how you want to do it, but you don't explain what
you're trying to do. What is the objective? It may well be that there's an
easier way. As a sidenote, create can also make an object with multiple
states. Check the help.
Hope it helps,
Tsjerk
On Wed, Dec 18,
