Re: [AMBER] Compatibility issue of Atom type naming in AMBER

From: David A Case <>
Date: Fri, 14 Feb 2020 07:36:48 -0500

On Thu, Feb 13, 2020, Lod King wrote:
>I built and optimized an organic molecule using Gaussian. But the atom
>type naming is different from AMBER in Gaussian.

You need to be more specific about your problem. Gaussian doesn't use
atom types at all--these are a molecular mechanical concept. Also,
Gaussian doesn't really use atom names either, except as an avenue to
figure out the atomic number.

>and now I am having some troubles ...

But you haven't said anything about what these troubles are. As a wild
guess(!), atom names must be unique in Amber, but not in Gaussian.


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Received on Fri Feb 14 2020 - 05:00:02 PST
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