On Thu, Jan 10, 2019, Karolina Mitusińska (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
>with
>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
files.
Of course, someone on the list may already have done this, and might
contribute their files....
...dac
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Received on Fri Jan 11 2019 - 06:00:04 PST
