Re: [AMBER] Generating spherical macro-ion in amber

From: David A Case <>
Date: Fri, 15 Feb 2019 08:29:16 -0500

On Fri, Feb 15, 2019, ATUL KUMAR wrote:

>I want to create a spherical macro-ion of 12 Angs radius
>and charge -5 total charge. How should I model this macroion in amber? Any
>help will be highly appreciable.

Look at AMBERHOME/dat/leap/lib/atomic_ions.lib. Copy one of the
monatomic ions there, and give it a new name, and new atom type. Adjust
the charge to -5. Then create a frcmod file (see examples in the
../parm folder), to assign a mass and non-bonded parameters to the new
atom type you created.

....good luck...dac

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Received on Fri Feb 15 2019 - 05:30:03 PST
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