Re: [AMBER] Custom Heme Parameters

From: Jason Swails <>
Date: Thu, 4 Jul 2013 10:37:21 -0400

On Wed, Jul 3, 2013 at 2:10 PM, Parker de Waal <>wrote:

> I solved my own problem!


> 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 M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
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Received on Thu Jul 04 2013 - 08:00:02 PDT
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