Hi Sam,
I do not know how to define an atom type in antechamber, but if you want to use the nonbonded model for the Ag ion this webpage could help: https://ambermd.org/tutorials/advanced/tutorial20/nonbonded_model.htm <https://ambermd.org/tutorials/advanced/tutorial20/nonbonded_model.htm>. While if you want to build a bonded model for the Ag ion, you can check the MCPB.py tutorial: http://ambermd.org/tutorials/advanced/tutorial20/mcpbpy.htm <http://ambermd.org/tutorials/advanced/tutorial20/mcpbpy.htm>.
Pengfei
> On Nov 4, 2021, at 10:12 AM, Sam Walsworth (Researcher) <Sam.Walsworth.hud.ac.uk> wrote:
>
> Hi all
>
> I have all the parameters and RESP charges for a series of organosilver complexes and I'm now trying to create mol2 files via antechamber for use with leap. Antechamber doesn't recognise the Ag atom type and I'm now asking what is the best way to define new atom types? I'm assuming this can be done manually by following the rules at the bottom of ATOMTYPE files found in /amber20_src/dat/antechamber?
>
> Thank you in advance
> Sam
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Received on Thu Nov 18 2021 - 08:30:02 PST
