Re: [AMBER] NO and CO parameters from Antechamber

From: David A Case <>
Date: Fri, 11 Jan 2019 08:49:50 -0500

On Thu, Jan 10, 2019, Karolina MitusiƄska (Markowska) wrote:
>I would like to run MD simulations with NO and CO as ligands particles.
>What would be the best approach to obtain parameters? I'm having problems
>atoms connectivity and 'weird' valences when using Antechamber.

Well yes: NO especially is weird, and a odd-electron species to boot,
which antechamber will never handle. And CO itself may not be
considered a "standard" organic molecule.

For simple diatomics like these, you can easily create a mol2 file by
hand in a text editor. Look in the literature for appropriate force
field parameters, then also use a text editor to create the frcmod

Of course, someone on the list may already have done this, and might
contribute their files....


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Received on Fri Jan 11 2019 - 06:00:04 PST
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