[AMBER] Defining a new atom type (metal)

From: Sam Walsworth (Researcher) <"Sam>
Date: Thu, 4 Nov 2021 15:12:23 +0000

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
University of Huddersfield inspiring global professionals.

This transmission is confidential and may be legally privileged. If you receive it in error, please notify us immediately by e-mail and remove it from your system. If the content of this e-mail does not relate to the business of the University of Huddersfield, then we do not endorse it and will accept no liability.
AMBER mailing list
Received on Thu Nov 04 2021 - 08:30:02 PDT
Custom Search