Re: [AMBER] Help building a model of a 2F-2S protein with MDPB.py

From: MENDOZA Cesar <Cesar.Mendoza.ed.ac.uk>
Date: Wed, 29 Jan 2020 20:27:36 +0000

Hi Gustavo,

This is my guess. I have built small molecules, different types with MCPB.py. I think you should put all your ligands in one file an all your metals in other. That should work fine. If you are using antechamber use option -dr no to avoid antechamber stop. Fe needs not be treat as Fe and then when mol file is generated change to FE in order to allow MCPB.py read your inputs.

Hope this helps

Best

Cesar Mendoza

The University of Edinburgh is a charitable body, registered in Scotland, with registration number SC005336.
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Jan 29 2020 - 12:30:03 PST
Custom Search