Re: [AMBER] Defining new atoms in AMBER

From: David A Case <>
Date: Thu, 2 Jul 2020 13:20:11 -0400

On Thu, Jul 02, 2020, Kolattukudy P. Santo wrote:

>I am a trying to model a compound with new atomtypes. I have prepared the
>frcmod file and a lib file using Xleap. But with new atom types it is
>giving me several errors.

We need to know details: just saying that is "giving me several
errors" doesn't provide much for us to go on.

>Is it really possible to define new atom types and create lib files using

You can create the lib files with LEaP, but you also need to use
addAtomTypes{} when you want to load these in, and well as to define the
masses for force field parameters (etc.) of the new types in a frcmod
file. Forgetting the addAtomTypes step is a common (and understandable)
omission, but I'm really guessing here. Look at the leaprc files in
$AMBERHOME/dat/leap/cmd for examples of the syntax that is needed.

....hope this helps....dac

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Received on Thu Jul 02 2020 - 10:30:03 PDT
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