Re: [AMBER] antechamber use for two unit ligand

From: David A Case <>
Date: Sat, 6 Nov 2021 09:25:54 -0400

On Fri, Nov 05, 2021, Rana Rehan Khalid wrote:
>Could you please guide me, how we can parameterize ligand that consists of
>two unit (FAD,4CR). I can parametrize the single unit but can we use
>antechamber for two unit ligand. input file attached.

Can you explain what you mean by "two units"? If these are separate
ligands, you just need to run antechamber twice, once for FAD and once for
4CR. If there a covalent bond between the two, then assign a name for the
whole thing, and just run antechamber once.

>Or do we need to use g09 to generate prep file.

If you wish to use am1-bcc charges (the most common choice), you don't need
g09 or any other external programs.


AMBER mailing list
Received on Sat Nov 06 2021 - 06:30:02 PDT
Custom Search