Re: [AMBER] tleap and bridged cyclobutyl groups

From: David A Case via AMBER <amber.ambermd.org>
Date: Wed, 6 Dec 2023 08:29:28 -0700

On Tue, Dec 05, 2023, Bennion, Brian via AMBER wrote:

>Just curious if anyone has found a workaround for the DU error one
>receives when trying to parameterizing bridged cyclo butyl groups in small
>molecules.

Can you say what this "DU error" is? Give an example of exactly what you
tried, and what the result was? Please provide the input file you used --
it sounds like it might have a dummy atom there, but I don't think that
should be required.

...thx...dac


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Received on Wed Dec 06 2023 - 07:30:01 PST
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