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Question about using HyperChem for structural optimization
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david

Joined: 16 Jul 2015
Posts: 4

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Link to postPosted: Thu Jul 16, 2015 8:45 amPost subject: Question about using HyperChem for structural optimization Reply with quote

Hello everybody.

I have been previously using HyperChem for structural optimization (molecular mechanical MM+ algorithm and others).

Can You please tell me how to do it using ChemAxon soft. Which programm for that is better and how to do that?

Thanks a lot.

Daniel
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Joined: 22 Jan 2012
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Link to postPosted: Thu Jul 16, 2015 11:59 amPost subject: Reply with quote

Dear David, 

You can find our geometry optimizer module integrated in many of our products. The usage depends on your goals, the input you have, your workflow etc. The easiest way to start is to use the Clean 3D function in MarvinSketch, which you can find under the Structure menu. This runs a structural optimization on the imported molecule using MM. The available forcefields are Dreiding and MMFF94, however, Clean 3D uses Dreiding. 

We also have a Conformer Plugin in MarvinSketch, which can generate conformers for the input molecule.

In the terminal you can use our cxcalc command line tool, which have functions for these features.

I hope this helps you get started, 

Daniel

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