On Thu, Jul 16, 2015, Elvis Martis wrote:
> > writeOFF case_2_new.lib
> Writing Amber OFF file case_2_new.lib
> ValueError: Residue already has atom named O1
I guess I would be happier if you added some like this: "I double-checked all
the atoms named O1, to make sure I did not have two such atoms in the same
residue...." (Remember that atom names within a residue have to be unique.)
Is it possible that this is the problem?
...dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Jul 16 2015 - 06:00:02 PDT
