[AMBER] Give the correct charge to heme using antechamber

From: Matteo Uggeri <m.uggeri3.campus.unimib.it>
Date: Thu, 26 Jan 2017 15:15:44 +0100


my problem is that I can't assign to heme the correct charge using
antechamber. I've to do it before running tleap and create the complex
(protein-ligand) and the ligand is heme. I'm looking everywhere for an
answer, but i don't find anything. All the exemples I have found use heme
as part of the protein and never as ligand.

My workflow is:

- Add H to ligand
- Assign ligand charge (and gaff topology) using antechamber
- Create last ligand parameters using parmchk
- Create .prm7 and .rst7 file of ligand using tleap

- Create .prm7 and .rst7 file of proteim using tleap

- Create the complex (protein-ligand) and .prm7 and .rst7 file using tleap

- Run MD

Can you help me? How can I assign the correct charge to heme using


Best Regards,

Uggeri Matteo.
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Received on Thu Jan 26 2017 - 06:30:02 PST
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