Re: [AMBER] constrain nitrate as bound and neutral

From: David Case <>
Date: Sat, 21 Jan 2017 22:24:47 -0500

On Wed, Jan 18, 2017, Liyang Zhu wrote:
> Recently I read a article, in which it said that "the UO2(NO3)2 salts were
> constrained to remain bound and neutral."
> I am wondering how to constrain UO22+ and NO3- ions as a whole.

You should read the paper carefully, and maybe ask the authors what they did.
I'm guessing(!) that they defined a neutral UO2(NO3)2 molecule, with bonds
between the U atom and its four closest neighbors.

You could look at the MCPB program for help in generating parameters, or do a
internet search on something like "UO2(NO3)2 force field". I tend to use
Google ( as a search engine, and it shows several promising
hits for the above search string. But you are certainly free to use whichever
search engine you are most comfortable with.

...good luck....dac

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Received on Sat Jan 21 2017 - 19:30:05 PST
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