parameterization of arsenic ion

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parameterization of arsenic ion

zulaikha
hi, i am doing a study on arsenic binding peptide. can i do a parameterization of arsenic ions using abalone? if can, how to do it..can someone help me.
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Re: parameterization of arsenic ion

agilemolecule
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zulaikha wrote
hi, i am doing a study on arsenic binding peptide. can i do a parameterization of arsenic ions using abalone? if can, how to do it..can someone help me.
In the simplest case, you can identify potential derived charges (using built-in NWChem), leaving the rest of the default settings. For such a model we can expect errors in the thermodynamic properties of, say, 20%.
If you need accuracy of 2-3%, then you have to make parameterization in OPLS style. See OPLS papers.