[AMBER] Amber parameters for Boron atom

From: Vincenzo Maria D'Amore <vinc.m.damore.gmail.com>
Date: Thu, 17 Jan 2019 14:48:46 +0100

Hello
I’m trying to set up a protein-ligand complex for MD in Amber. My ligand has a Boron atom. I have already optimised geometry and calculated ESP with Gaussian. DO you have any suggestion to parametric the ligand due to the fact that neither GAFF neither Amber has Boron atom type?
With regards,
Vincenzo D’Amore
PhD student
Università di Napoli Federico II
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Jan 17 2019 - 06:00:02 PST
Custom Search