Re: [AMBER] -regarding failure in addition of Na+ ions in tleap

From: David Case <>
Date: Wed, 24 Jul 2019 17:24:44 +0000

On Wed, Jul 24, 2019, Patil Pranita Uttamrao wrote:

>The main problem is occurring while addition of
>Na+ ions as i have to add more than 3000 Na+ ions to neutralize the whole
>complex and its not giving any output , it's getting stuck there.

Try using addIonsRand rather than addIons. This will be many, many
times faster, and may finish in a reaosonable time.

If this doesn't work, please give more complete details about what you
tried, and what the result was.

....good luck....dac

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Received on Wed Jul 24 2019 - 10:30:02 PDT
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