On Wed, Jul 3, 2013 at 2:10 PM, Parker de Waal <Parker.deWaal09.kzoo.edu>wrote:
> I solved my own problem!
>
Excellent.
> Within the lib the heme/cys were defined a single unit while in my full
>
> protein they were two different units.
>
Yes, it's important that LEaP be able to match (exactly) residues and atom
names in the PDB file to residues and UNITs defined by the various residue
template libraries. Understanding how LEaP operates like this will
definitely help you to become a more proficient user of tleap.
All the best,
Jason
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Jul 04 2013 - 08:00:02 PDT
